Appendice D
: selezione dal file .lst della hiortdahlite I (campione 119.115)
TITL Hiortdahlite I iles de los, a e b invertiti rispetto a Merlino & Perchiazzi CELL 0.71073 10.934 10.991 7.366 109.43 109.60 83.56 ZERR 2.00 0.002 0.002 0.002 0.02 0.02 0.02 LATT 1 SFAC CA ZR TI MN FE NA SI O F UNIT 8 2 1 1 1 3 8 31 5 V = 786.43 F(000) = 751.0 Mu = 3.53 mm-1 Cell Wt = 1546.46 Rho = 3.265 OMIT 4
EXYZ CA4 NA4 EADP CA4 NA4 EXYZ ZR TI EADP ZR TI EXYZ M M1 EADP M M1 EXYZ NACA CANA EADP NACA CANA L.S. 10 TWIN 1 0 0 0 -1 -1 0 0 1 BASF 0.47 WGHT 0.0625 25.8059 EXTI FVAR 0.45732 0.9000 0.75000 0.500 FVAR 0.5000 ANIS 16 CA1 1 0.4039 0.3074 0.2296 11.0000 0.015 CA2 1 0.9036 0.1928 0.4217 11.0000 0.015 CA3 1 0.8996 0.1912 0.9187 11.0000 0.015 CA4 1 0.1270 0.4232 0.8935 21.0000 0.015 NA4 6 0.1270 0.4232 0.8935 -21.0000 0.015 ZR 2 0.4021 0.2968 0.7216 31.0000 0.015 TI 3 0.4021 0.2968 0.7216 -31.0000 0.015 M 4 0.6249 0.0680 0.4770 41.0000 0.015 M1 1 0.6249 0.0680 0.4770 -41.0000 0.015 NA 6 0.1239 0.4215 0.3983 11.0000 0.015 NACA 6 0.6221 0.0776 0.9282 51.0000 0.015 CANA 1 0.6221 0.0776 0.9282 -51.0000 0.015 SI1 7 0.3319 0.6219 0.8185 11.0000 0.015 SI2 7 0.3304 0.6204 0.3792 11.0000 0.015 SI3 7 0.1848 0.1255 0.2460 11.0000 0.015 SI4 7 0.1854 0.1248 0.8109 11.0000 0.015 O1 8 0.3572 0.6204 0.6114 11.0000 0.015 O2 8 0.2149 0.1353 0.0477 11.0000 0.015 O3 8 0.2655 0.4871 0.2287 11.0000 0.015 O4 8 0.0370 0.1608 0.7222 11.0000 0.015 O5 8 0.2308 0.7357 0.8689 11.0000 0.015 O6 8 0.0363 0.1485 0.2158 11.0000 0.015 O7 8 0.4821 0.1160 0.6525 11.0000 0.015 O8 8 0.2467 0.7480 0.3589 11.0000 0.015 O9 8 0.2343 -0.0158 0.6986 11.0000 0.015 O10 8 0.2754 0.2409 0.8379 11.0000 0.015 O11 8 0.5220 0.3619 0.6137 11.0000 0.015
O12 8 0.2881 0.4773 0.7796 11.0000 0.015 O13 8 0.2715 0.2461 0.4277 11.0000 0.015 O14 8 0.2396 -0.0124 0.2653 11.0000 0.015 O15 8 0.5252 0.3381 0.0161 11.0000 0.015 F1 9 -0.0090 0.3907 0.0591 11.0000 0.015 F2 9 -0.0088 0.3930 0.5706 11.0000 0.015 F3 9 0.5051 0.1114 0.2028 11.0000 0.015 BOND HKLF 4
Ca1 - F3 O3 O15 O1_$3 O11 O10_$6 O13 O2 Si1_$3 Si2_$3 Si2 Si3
Ca2 - F2_$8 O4_$8 O9_$2 O6_$8 O5_$3 O8_$3 Si4_$2 Si1_$3 Si2_$3 Si3_$8 M1 M
Ca3 - F1_$11 O4_$8 O5_$7 O14_$2 O6_$11 O8_$3 Si3_$2 Si3_$11 Si4_$8 NaCA CaNA M1 Ca4 - F2 F1_$9 F1_$1 O3_$1 O12 O10 O4 Si4 Na_$9 Si1 Si2_$1 Ti
Na4 - F2 F1_$9 F1_$1 O3_$1 O12 O10 O4 Si4 Na_$9 Ti Zr Ca1_$1 Zr - O11 O7 O15_$1 O13 O10 O12 NaCA CaNA Na4 Ca4 Na Ca1 Ti - O11 O7 O15_$1 O13 O10 O12 NaCA CaNA Na4 Ca4 Na Ca1
M - F3 O14_$2 O7_$2 O9_$2 O7 O8_$3 CaNA NaCA NaCA_$2 CaNA_$2 M1_$2 Ca3 M1 - F3 O14_$2 O7_$2 O9_$2 O7 O8_$3 Si2_$3 NaCA CaNA CaNA_$2 NaCA_$2 M1_$2 Na - F2_$9 F2 F1 O13 O3 O12 O6 Si3 Si2 Si1 Na4_$9 Ca4_$9
NaCA - O7 O14_$2 F3_$2 O5_$7 F3_$1 O2_$2 O15_$1 O9_$12 Si3_$2 Si1_$7 M1 M CaNA - O7 O14_$2 F3_$2 O5_$7 F3_$1 O2_$2 O15_$1 O9_$12 Si3_$2 Si1_$7 M1 M Si1 - O5 O12 O15_$3 O1 CaNA_$7 NaCA_$7 Ca1_$3 Na Ca2_$3 Ca4
Si2 - O3 O8 O11_$3 O1 M1_$3 Ca1_$3 Ca1 Na Ca2_$3 Ca4_$6
Si3 - O6 O14 O2 O13 Na CaNA_$2 NaCA_$2 Ca1 Ca3_$2 Ca3_$5 M1_$2 Ca2_$4 Si4 - O4 O10 O9 O2_$1 Ca4 Na4 Ca1_$1 Ca3_$4 Ca2_$2 CaNA_$12 NaCA_$12 M1_$2 O1 - Si1 Si2 Ca1_$3
O2 - Si4_$6 Si3 Ca1 NaCA_$2 CaNA_$2 O3 - Si2 Na4_$6 Ca4_$6 Ca1 Na
O4 - Si4 Ca2_$4 Ca3_$4 Ca4 Na4
O5 - Si1 Ca3_$7 Ca2_$3 CaNA_$7 NaCA_$7 O6 - Si3 Ca2_$4 Ca3_$5 Na
O7 - Ti Zr M1_$2 M_$2 CaNA NaCA M M1 O8 - Si2 M1_$3 M_$3 Ca3_$3 Ca2_$3
O9 - Si4 M1_$2 M_$2 Ca2_$2 CaNA_$12 NaCA_$12 O10 - Si4 Ti Zr Ca4 Na4 Ca1_$1
O11 - Si2_$3 Ti Zr Ca1 O12 - Si1 Ti Zr Ca4 Na4 Na O13 - Si3 Ti Zr Na Ca1
O14 - Si3 M1_$2 M_$2 CaNA_$2 NaCA_$2 Ca3_$2 O15 - Si1_$3 Ti_$6 Zr_$6 Ca1 NaCA_$6 CaNA_$6 F1 - Ca3_$5 Na4_$9 Ca4_$9 Na4_$6 Ca4_$6 Na F2 - Na_$9 Ca2_$4 Ca4 Na4 Na
F3 - M1 M Ca1 CaNA_$2 NaCA_$2 NaCA_$6 CaNA_$6
Operators for generating equivalent atoms: $1 x, y, z+1 $2 -x+1, -y, -z+1 $3 -x+1, -y+1, -z+1 $4 x-1, y, z $5 x-1, y, z-1 $6 x, y, z-1
$7 -x+1, -y+1, -z+2 $8 x+1, y, z $9 -x, -y+1, -z+1 $10 -x, -y+1, -z+2 $11 x+1, y, z+1 $12 -x+1, -y, -z+2
3129 Reflections read, of which 0 rejected
-1 =< h =< 12, -12 =< k =< 12, -8 =< l =< 8, Max. 2-theta = 50.03
0 Systematic absence violations
14 Inconsistent equivalents
2664 Unique reflections, of which 304 suppressed
R(int) = 0.0444 R(sigma) = 0.0442 Friedel opposites merged
Hiortdahlite I iles de los, a e b invertiti rispetto a Merlino & Perchiazzi
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Ca1 0.40351 0.30730 0.23189 1.00000 0.01588 0.01766 0.01684 0.00212 0.00527 0.00521 0.01809 0.00849 0.00038 0.00033 0.00061 0.00000 0.00184 0.00211 0.00190 0.00179 0.00147 0.00184 0.00094 Ca2 0.90272 0.19333 0.42340 1.00000 0.01171 0.01119 0.01374 0.00121 0.00254 0.00058 0.01338 0.00801 0.00034 0.00039 0.00054 0.00000 0.00199 0.00195 0.00192 0.00167 0.00150 0.00155 0.00099 Ca3 0.89890 0.19114 0.91882 1.00000 0.01007 0.01106 0.01114 0.00112 0.00496 -0.00177 0.01081 0.00820 0.00033 0.00039 0.00052 0.00000 0.00190 0.00178 0.00181 0.00156 0.00142 0.00150 0.00091 Ca4 0.12865 0.42320 0.89417 0.82594 0.01053 0.00986 0.01238 0.00141 0.00424 0.00240 0.01152 0.00920 0.00038 0.00040 0.00064 0.03963 0.00228 0.00225 0.00223 0.00174 0.00167 0.00165 0.00149 Na4 0.12865 0.42320 0.89417 0.17406 0.01053 0.00986 0.01238 0.00141 0.00424 0.00240 0.01152 0.00920 0.00038 0.00040 0.00064 0.03963 0.00228 0.00225 0.00223 0.00174 0.00167 0.00165 0.00149 Zr 0.40301 0.29412 0.72129 0.73982 0.00689 0.01187 0.01076 0.00357 0.00183 0.00008 0.01011 0.00449 0.00019 0.00019 0.00031 0.02169 0.00099 0.00100 0.00099 0.00082 0.00068 0.00083 0.00063 Ti 0.40301 0.29412 0.72129 0.26018 0.00689 0.01187 0.01076 0.00357 0.00183 0.00008 0.01011 0.00449 0.00019 0.00019 0.00031 0.02169 0.00099 0.00100 0.00099 0.00082 0.00068 0.00083 0.00063 M 0.62743 0.06656 0.47804 0.68034 0.02234 0.01540 0.01801 0.00410 0.00588 -0.00102 0.01895 0.00675 0.00032 0.00030 0.00048 0.04891 0.00216 0.00172 0.00192 0.00149 0.00156 0.00145 0.00116 M1 0.62743 0.06656 0.47804 0.31966 0.02234 0.01540 0.01801 0.00410 0.00588 -0.00102 0.01895 0.00675 0.00032 0.00030 0.00048 0.04891 0.00216 0.00172 0.00192 0.00149 0.00156 0.00145 0.00116 Na 0.12226 0.42296 0.40206 1.00000 0.00573 0.00917 0.00951 -0.00031 0.00546 0.00179 0.00834 0.01503 0.00062 0.00064 0.00104 0.00000 0.00319 0.00330 0.00341 0.00302 0.00271 0.00296 0.00150 NaCA 0.62422 0.07755 0.96768 0.47970 0.02017 0.01509 0.01375 -0.00295 0.00459 -0.01025 0.01766
0.00999 0.00050 0.00045 0.00074 0.03843 0.00329 0.00287 0.00290 0.00229 0.00230 0.00225 0.00195 CaNA 0.62422 0.07755 0.96768 0.52030 0.02017 0.01509 0.01375 -0.00295 0.00459 -0.01025 0.01766 0.00999 0.00050 0.00045 0.00074 0.03843 0.00329 0.00287 0.00290 0.00229 0.00230 0.00225 0.00195 Si1 0.33378 0.62179 0.82200 1.00000 0.00827 0.01627 0.01694 0.00635 0.00284 0.00003 0.01385 0.01186 0.00047 0.00050 0.00085 0.00000 0.00233 0.00261 0.00260 0.00189 0.00195 0.00179 0.00127 Si2 0.33140 0.62109 0.37808 1.00000 0.01971 0.00864 0.01748 -0.00231 0.00619 0.00009 0.01690 0.01157 0.00052 0.00049 0.00084 0.00000 0.00276 0.00231 0.00292 0.00196 0.00226 0.00185 0.00131 Si3 0.18381 0.12652 0.24700 1.00000 0.01690 0.01648 0.01039 0.00184 0.00280 -0.00115 0.01553 0.01144 0.00049 0.00052 0.00076 0.00000 0.00261 0.00251 0.00243 0.00192 0.00203 0.00199 0.00122 Si4 0.18640 0.12456 0.81009 1.00000 0.00263 0.00582 0.01628 0.00303 0.00256 0.00221 0.00867 0.01054 0.00045 0.00046 0.00073 0.00000 0.00211 0.00206 0.00265 0.00183 0.00184 0.00167 0.00106 O1 0.35799 0.62023 0.61369 1.00000 0.02989 0.02932 0.00129 0.00119 0.00203 0.00000 0.00296 O2 0.22126 0.13937 0.05313 1.00000 0.03140 0.02940 0.00128 0.00126 0.00197 0.00000 0.00304 O3 0.27052 0.48848 0.23048 1.00000 0.02254 0.02879 0.00124 0.00125 0.00199 0.00000 0.00312 O4 0.03560 0.15644 0.71544 1.00000 0.02114 0.02707 0.00119 0.00119 0.00191 0.00000 0.00292 O5 0.22991 0.73901 0.86819 1.00000 0.02059 0.02697 0.00116 0.00115 0.00187 0.00000 0.00285 O6 0.03371 0.15041 0.21978 1.00000 0.02970 0.03043 0.00132 0.00135 0.00216 0.00000 0.00342 O7 0.48509 0.11269 0.65914 1.00000 0.02388 0.03056 0.00130 0.00142 0.00200 0.00000 0.00306 O8 0.24399 0.74760 0.35964 1.00000 0.02800 0.02948 0.00130 0.00123 0.00209 0.00000 0.00320 O9 0.23491 -0.01660 0.70516 1.00000 0.02448 0.02889 0.00121 0.00128 0.00193 0.00000 0.00302 O10 0.27414 0.24352 0.84404 1.00000 0.02359 0.02758 0.00120 0.00118 0.00191 0.00000 0.00302 O11 0.52193 0.36181 0.60704 1.00000 0.02543 0.02944 0.00127 0.00130 0.00200 0.00000 0.00320 O12 0.28495 0.47618 0.77551 1.00000 0.02279 0.02912 0.00125 0.00122 0.00197 0.00000 0.00312 O13 0.26670 0.24449 0.42763 1.00000 0.02247 0.02675 0.00118 0.00115 0.00186 0.00000 0.00287
O14 0.24094 -0.01475 0.25705 1.00000 0.02120 0.02819 0.00117 0.00124 0.00189 0.00000 0.00288 O15 0.52439 0.33755 0.01758 1.00000 0.02586 0.03052 0.00129 0.00140 0.00199 0.00000 0.00313 F1 -0.00850 0.39058 0.05941 1.00000 0.02044 0.02359 0.00101 0.00102 0.00162 0.00000 0.00237 F2 -0.01072 0.39276 0.57129 1.00000 0.02156 0.02355 0.00104 0.00101 0.00163 0.00000 0.00246 F3 0.50355 0.11357 0.19370 1.00000 0.02881 0.02662 0.00110 0.00119 0.00176 0.00000 0.00267
Final Structure Factor Calculation for Hiortdahlite I iles de los, a e b invertiti rispetto a Merlino & Perchiazzi
Total number of l.s. parameters = 187 Maximum vector length = 511 Memory required = 6091 / 28105
wR2 = 0.1859 before cycle 11 for 2664 data and 0 / 187 parameters
GooF = S = 1.067; Restrained GooF = 1.067 for 0 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0625 * P )^2 + 25.81 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
R1 = 0.0725 for 2360 Fo > 4sig(Fo) and 0.0849 for all 2664 data wR2 = 0.1859, GooF = S = 1.067, Restrained GooF = 1.067 for all data
Occupancy sum of asymmetric unit = 30.00 for non-hydrogen and 0.00 for hydrogen atoms
Principal mean square atomic displacements U 0.0270 0.0166 0.0107 Ca1 0.0187 0.0113 0.0101 Ca2 0.0151 0.0093 0.0080 Ca3 0.0157 0.0118 0.0070 Ca4 0.0157 0.0118 0.0070 Na4 0.0120 0.0115 0.0068 Zr 0.0120 0.0115 0.0068 Ti 0.0227 0.0190 0.0152 M 0.0227 0.0190 0.0152 M1 0.0142 0.0090 0.0019 Na 0.0298 0.0170 0.0063 NaCA 0.0298 0.0170 0.0063 CaNA 0.0180 0.0152 0.0083 Si1 0.0244 0.0197 0.0066 Si2 0.0187 0.0178 0.0100 Si3 0.0177 0.0069 0.0015 Si4
Ca1 - Distance Angles F3 2.2572 (0.0123) O3 2.3311 (0.0134) 170.57 (0.49) O15 2.4893 (0.0137) 84.65 (0.45) 97.14 (0.50) O1_$3 2.5694 (0.0139) 79.87 (0.42) 109.02 (0.43) 58.94 (0.44) O11 2.5186 (0.0134) 87.49 (0.45) 99.83 (0.46) 116.99 (0.50) 58.12 (0.44) O10_$6 2.6140 (0.0131) 91.69 (0.42) 80.74 (0.42) 65.33 (0.42) 124.12 (0.44) 177.43 (0.46) O13 2.6710 (0.0135) 90.12 (0.41) 87.20 (0.45) 172.64 (0.47) 125.22 (0.42) 67.81 (0.42) 109.77 (0.42) O2 2.5612 (0.0136) 74.34 (0.43) 96.65 (0.46) 116.17 (0.47) 154.17 (0.44) 121.27 (0.46) 56.16 (0.42) 57.19 (0.40) Si1_$3 3.2386 (0.0066) 80.46 (0.33) 105.55 (0.36) 28.95 (0.32) 30.01 (0.32) 88.12 (0.35) 94.15 (0.32) 154.60 (0.32) Si2_$3 3.2703 (0.0066) 78.92 (0.33) 110.32 (0.34) 89.03 (0.35) 30.17 (0.32) 28.45 (0.32) 153.54 (0.33) 95.07 (0.30) Si2 3.3413 (0.0062) 164.90 (0.35) 24.54 (0.33) 92.18 (0.37) 85.84 (0.30) 80.79 (0.34) 100.42 (0.31) 94.19 (0.29) Si3 3.3359 (0.0065) 78.30 (0.33) 95.25 (0.35) 144.64 (0.37) 144.46 (0.34) 93.14 (0.35) 84.31 (0.31) 28.35 (0.28) Ca1 - F3 O3 O15 O1_$3 O11 O10_$6 O13
Ca2 - Distance Angles F2_$8 2.2521 (0.0113) O4_$8 2.2922 (0.0126) 84.35 (0.42) O9_$2 2.3260 (0.0137) 164.37 (0.45) 99.44 (0.47) O6_$8 2.3113 (0.0150) 87.72 (0.47) 103.80 (0.50) 105.88 (0.48) O5_$3 2.4495 (0.0129) 88.46 (0.43) 172.78 (0.45) 87.35 (0.44) 76.45 (0.47) O8_$3 2.5189 (0.0144) 90.01 (0.43) 78.49 (0.45) 76.04 (0.45) 176.60 (0.50) 100.96 (0.44) Si4_$2 3.4289 (0.0060) 171.77 (0.31) 93.02 (0.33) 23.85 (0.32) 85.33 (0.38) 94.19 (0.31) 97.12 (0.33) Si1_$3 3.4946 (0.0059) 77.39 (0.30) 150.50 (0.36) 92.72 (0.34) 98.47 (0.37) 25.07 (0.30) 78.54 (0.32) 107.99 (0.16) Si2_$3 3.4940 (0.0064) 76.07 (0.30) 97.75 (0.34) 88.37 (0.34) 151.58 (0.43) 79.87 (0.30) 25.05 (0.32) 112.06 (0.15) Si3_$8 3.6348 (0.0063) 82.53 (0.31) 86.74 (0.35) 112.71 (0.34) 17.40 (0.35) 92.95 (0.32) 164.05 (0.34) 89.54 (0.15) M 3.6456 (0.0054) 129.02 (0.32) 90.04 (0.34) 36.53 (0.32) 142.24 (0.38) 94.03 (0.32) 39.53 (0.31) 58.63 (0.11) Ca2 - F2_$8 O4_$8 O9_$2 O6_$8 O5_$3 O8_$3 Si4_$2
Ca3 - Distance Angles F1_$11 2.2774 (0.0113) O4_$8 2.3702 (0.0136) 82.94 (0.43) O5_$7 2.3395 (0.0127) 88.17 (0.43) 170.69 (0.48) O14_$2 2.3323 (0.0134) 165.90 (0.44) 101.63 (0.45) 86.40 (0.47) O6_$11 2.3680 (0.0143) 85.84 (0.45) 104.42 (0.49) 77.54 (0.47) 105.62 (0.48) O8_$3 2.3736 (0.0140) 90.37 (0.45) 79.98 (0.47) 97.41 (0.47) 77.47 (0.45) 173.76 (0.48) Si3_$2 3.4102 (0.0067) 169.25 (0.31) 93.36 (0.35) 95.87 (0.33) 24.85 (0.31) 85.32 (0.37) 98.96 (0.35) Si3_$11 3.4126 (0.0063) 79.89 (0.30) 80.32 (0.32) 100.86 (0.32) 113.92 (0.34) 24.27 (0.37) 158.94 (0.40) 89.56 (0.15) Si4_$8 3.4411 (0.0057) 79.30 (0.30) 24.27 (0.31) 155.16 (0.35) 110.30 (0.33) 80.21 (0.37) 103.97 (0.36) 93.17 (0.14) NaCA 3.5460 (0.0064) 130.05 (0.31) 145.17 (0.35) 42.81 (0.31) 43.62 (0.32) 90.66 (0.38) 87.99 (0.38) 56.20 (0.13) Ca3 - F1_$11 O4_$8 O5_$7 O14_$2 O6_$11 O8_$3 Si3_$2
Ca4 - Distance Angles F2 2.2899 (0.0115) F1_$9 2.2945 (0.0112) 79.17 (0.41) F1_$1 2.3439 (0.0116) 101.77 (0.43) 76.22 (0.44) O3_$1 2.3553 (0.0140) 171.15 (0.50) 93.46 (0.44) 80.97 (0.44) O12 2.3638 (0.0134) 85.80 (0.45) 101.68 (0.44) 171.47 (0.46) 90.97 (0.49) O10 2.4024 (0.0126) 101.86 (0.44) 173.01 (0.44) 110.14 (0.43) 84.87 (0.44) 71.60 (0.44) O4 2.9269 (0.0133) 70.38 (0.38) 128.16 (0.35) 70.49 (0.39) 118.36 (0.44) 116.29 (0.41) 58.14 (0.39) Si4 3.1624 (0.0063) 92.63 (0.32) 157.04 (0.32) 84.67 (0.31) 96.01 (0.37) 99.03 (0.35) 29.86 (0.32) 30.33 (0.26) Na_$9 3.5418 (0.0078) 37.80 (0.29) 41.50 (0.29) 91.69 (0.31) 134.36 (0.38) 91.99 (0.35) 138.67 (0.36) 100.72 (0.28) Si1 3.5704 (0.0070) 91.09 (0.32) 81.90 (0.30) 151.87 (0.33) 82.96 (0.36) 21.85 (0.32) 91.16 (0.33) 137.64 (0.29) Si2_$1 3.6018 (0.0068) 152.71 (0.34) 78.91 (0.29) 88.56 (0.31) 18.46 (0.34) 82.92 (0.34) 98.01 (0.32) 136.74 (0.30) Ca4 - F2 F1_$9 F1_$1 O3_$1 O12 O10 O4
Zr - Distance Angles O11 2.0784 (0.0140) O7 2.0636 (0.0145) 91.86 (0.59) O15_$1 2.0635 (0.0135) 97.50 (0.54) 89.21 (0.56) O13 2.1053 (0.0123) 87.67 (0.51) 91.01 (0.50) 174.82 (0.54) O10 2.1160 (0.0131) 174.41 (0.50) 93.72 (0.54) 82.51 (0.50) 92.31 (0.51) O12 2.2505 (0.0127) 95.14 (0.50) 171.27 (0.55) 95.02 (0.51) 84.09 (0.49) 79.30 (0.47) NaCA 3.6671 (0.0057) 101.53 (0.38) 37.89 (0.37) 51.88 (0.40) 127.53 (0.35) 82.91 (0.35) 144.31 (0.35) Ca4 3.6111 (0.0045) 134.71 (0.39) 132.91 (0.40) 90.59 (0.38) 85.47 (0.35) 39.77 (0.33) 39.64 (0.35) 117.87 (0.11) Na 3.6545 (0.0068) 89.03 (0.38) 129.34 (0.39) 140.80 (0.41) 38.40 (0.34) 87.49 (0.35) 45.81 (0.35) 162.76 (0.15) Ca1 3.6575 (0.0044) 41.69 (0.36) 89.27 (0.39) 139.06 (0.39) 46.12 (0.36) 138.40 (0.35) 92.49 (0.34) 120.75 (0.11) Zr - O11 O7 O15_$1 O13 O10 O12 NaCA
M - Distance Angles F3 2.2689 (0.0118) O14_$2 2.2078 (0.0125) 175.65 (0.46) O7_$2 2.1912 (0.0148) 84.57 (0.50) 95.69 (0.51) O9_$2 2.2522 (0.0130) 79.08 (0.45) 96.60 (0.47) 99.08 (0.52) O7 2.2858 (0.0141) 100.61 (0.48) 83.70 (0.48) 79.53 (0.56) 178.61 (0.52) O8_$3 2.3387 (0.0135) 99.04 (0.48) 80.68 (0.49) 176.36 (0.49) 81.18 (0.51) 100.21 (0.53) NaCA 3.5803 (0.0057) 141.83 (0.33) 42.51 (0.33) 89.76 (0.37) 139.02 (0.34) 41.38 (0.35) 87.71 (0.37) NaCA_$2 3.5095 (0.0062) 42.17 (0.33) 137.94 (0.38) 42.40 (0.36) 88.83 (0.35) 90.05 (0.37) 141.20 (0.38) 121.93 (0.13) CaNA_$2 3.5095 (0.0062) 42.17 (0.33) 137.94 (0.38) 42.40 (0.36) 88.83 (0.35) 90.05 (0.37) 141.20 (0.38) 121.93 (0.13) M1_$2 3.4418 (0.0070) 93.55 (0.33) 89.44 (0.35) 40.77 (0.36) 139.86 (0.39) 38.76 (0.37) 138.85 (0.39) 59.93 (0.12) Ca3 3.5658 (0.0049) 139.94 (0.35) 39.50 (0.34) 135.17 (0.38) 87.90 (0.34) 93.19 (0.36) 41.19 (0.35) 59.50 (0.11) M - F3 O14_$2 O7_$2 O9_$2 O7 O8_$3 NaCA
Na - Distance Angles F2_$9 2.2294 (0.0120) F2 2.3190 (0.0133) 80.56 (0.47) F1 2.3741 (0.0125) 78.71 (0.44) 106.92 (0.48) O13 2.3935 (0.0131) 170.37 (0.51) 99.16 (0.48) 110.40 (0.49) O3 2.6431 (0.0146) 93.08 (0.46) 172.87 (0.50) 74.69 (0.42) 86.58 (0.45) O12 2.6369 (0.0144) 99.83 (0.45) 79.20 (0.44) 173.24 (0.49) 70.75 (0.44) 98.88 (0.44) O6 2.9692 (0.0155) 131.03 (0.41) 72.27 (0.43) 71.64 (0.41) 57.10 (0.42) 114.63 (0.43) 113.58 (0.44) Si3 3.1497 (0.0085) 159.44 (0.37) 93.36 (0.35) 84.42 (0.36) 29.91 (0.31) 93.72 (0.35) 98.25 (0.34) 29.89 (0.29) Si2 3.4127 (0.0088) 78.15 (0.35) 147.48 (0.40) 92.69 (0.35) 97.83 (0.36) 26.07 (0.30) 80.55 (0.34) 139.77 (0.35) Si1 3.3956 (0.0079) 79.92 (0.33) 95.08 (0.34) 146.11 (0.41) 90.54 (0.34) 80.55 (0.34) 27.97 (0.30) 141.12 (0.36) Na4_$9 3.5418 (0.0077) 39.01 (0.30) 92.27 (0.35) 39.82 (0.29) 150.22 (0.40) 84.66 (0.34) 138.78 (0.36) 101.55 (0.31) Ca4_$9 3.5418 (0.0077) 39.01 (0.30) 92.27 (0.35) 39.82 (0.29) 150.22 (0.40) 84.66 (0.34) 138.78 (0.36) 101.55 (0.31) Na - F2_$9 F2 F1 O13 O3 O12 O6
NaCA - Distance Angles O7 2.4002 (0.0142) O14_$2 2.4576 (0.0132) 76.22 (0.46) F3_$2 2.3791 (0.0131) 77.80 (0.48) 94.89 (0.44) O5_$7 2.4241 (0.0129) 104.62 (0.50) 81.85 (0.46) 175.26 (0.44) F3_$1 2.3637 (0.0126) 108.70 (0.50) 172.76 (0.49) 81.25 (0.47) 101.60 (0.46) O2_$2 2.7548 (0.0138) 119.29 (0.47) 58.56 (0.43) 68.92 (0.40) 106.38 (0.43) 114.22 (0.44) O15_$1 2.8920 (0.0150) 65.65 (0.45) 112.88 (0.44) 125.36 (0.41) 59.30 (0.41) 74.27 (0.44) 165.34 (0.43) O9_$12 2.6421 (0.0136) 174.24 (0.51) 104.61 (0.45) 96.44 (0.44) 81.13 (0.44) 69.94 (0.42) 57.77 (0.41) 118.54 (0.41) Si3_$2 3.2785 (0.0072) 95.04 (0.38) 28.56 (0.31) 78.01 (0.31) 97.63 (0.33) 144.22 (0.39) 30.45 (0.29) 141.26 (0.34) Si1_$7 3.1604 (0.0068) 90.36 (0.40) 104.87 (0.35) 153.90 (0.35) 30.81 (0.30) 80.69 (0.35) 136.30 (0.35) 30.34 (0.28)
M 3.5803 (0.0057) 39.01 (0.34) 37.38 (0.29) 88.26 (0.31) 91.18 (0.33) 147.70 (0.35) 89.72 (0.30) 87.59 (0.29) NaCA - O7 O14_$2 F3_$2 O5_$7 F3_$1 O2_$2 O15_$1
Si1 - Distance Angles O5 1.6447 (0.0129) O12 1.6334 (0.0138) 116.22 (0.71) O15_$3 1.6049 (0.0140) 109.94 (0.73) 116.83 (0.75) O1 1.6367 (0.0147) 106.39 (0.72) 105.14 (0.71) 100.35 (0.72) CaNA_$7 3.1604 (0.0068) 49.03 (0.46) 158.81 (0.54) 65.54 (0.54) 94.66 (0.50) NaCA_$7 3.1604 (0.0068) 49.03 (0.46) 158.81 (0.54) 65.54 (0.54) 94.66 (0.50) 0.00 (0.22) Ca1_$3 3.2386 (0.0066) 117.68 (0.51) 125.49 (0.51) 48.65 (0.49) 51.73 (0.50) 73.03 (0.16) 73.03 (0.16) Na 3.3956 (0.0079) 96.57 (0.51) 49.23 (0.49) 153.33 (0.56) 68.22 (0.51) 136.94 (0.23) 136.94 (0.23) 116.10 (0.21) Ca2_$3 3.4946 (0.0059) 39.13 (0.47) 113.34 (0.52) 129.65 (0.56) 69.79 (0.48) 66.32 (0.15) 66.32 (0.15) 103.09 (0.17) Ca4 3.5704 (0.0070) 86.61 (0.50) 32.58 (0.45) 120.71 (0.55) 129.86 (0.54) 126.67 (0.21) 126.67 (0.21) 155.13 (0.20) Si1 - O5 O12 O15_$3 O1 CaNA_$7 NaCA_$7 Ca1_$3
Si2 - Distance Angles O3 1.5579 (0.0138) O8 1.6143 (0.0139) 116.76 (0.76) O11_$3 1.5985 (0.0137) 113.83 (0.77) 112.57 (0.78) O1 1.6639 (0.0147) 107.55 (0.77) 105.41 (0.76) 98.51 (0.70) M1_$3 3.2738 (0.0060) 155.18 (0.59) 42.01 (0.50) 75.25 (0.54) 93.10 (0.48) Ca1_$3 3.2703 (0.0066) 131.20 (0.55) 111.54 (0.54) 48.65 (0.49) 50.91 (0.50) 72.70 (0.14) Ca1 3.3413 (0.0062) 38.41 (0.49) 154.72 (0.57) 83.14 (0.54) 90.89 (0.47) 158.38 (0.21) 93.72 (0.16) Na 3.4127 (0.0088) 48.20 (0.53) 102.76 (0.58) 144.47 (0.56) 67.58 (0.51) 135.41 (0.23) 114.78 (0.23) 65.33 (0.16) Ca2_$3 3.4940 (0.0064) 108.79 (0.56) 41.35 (0.54) 137.34 (0.56) 69.68 (0.48) 65.09 (0.13) 102.45 (0.17) 135.73 (0.21) Ca4_$6 3.6018 (0.0067) 28.60 (0.52) 92.24 (0.54) 115.64 (0.53) 131.82 (0.53) 126.67 (0.20) 154.90 (0.19) 62.64 (0.13)
Si2 - O3 O8 O11_$3 O1 M1_$3 Ca1_$3 Ca1
Si3 - Distance Angles O6 1.5875 (0.0146) O14 1.6231 (0.0135) 117.02 (0.75) O2 1.6632 (0.0140) 111.95 (0.77) 102.46 (0.69) O13 1.6061 (0.0132) 109.76 (0.72) 114.03 (0.66) 100.07 (0.71) Na 3.1497 (0.0085) 68.75 (0.54) 158.67 (0.54) 93.20 (0.50) 47.99 (0.47) CaNA_$2 3.2785 (0.0072) 139.93 (0.57) 46.37 (0.47) 57.09 (0.48) 110.15 (0.50) 142.44 (0.24) NaCA_$2 3.2785 (0.0072) 139.93 (0.57) 46.37 (0.47) 57.09 (0.48) 110.15 (0.50) 142.44 (0.24) 0.00 (0.26) Ca1 3.3359 (0.0065) 130.66 (0.60) 111.85 (0.49) 48.62 (0.49) 52.16 (0.49) 68.34 (0.17) 74.41 (0.15) 74.41 (0.15) Ca3_$2 3.4102 (0.0067) 83.97 (0.55) 37.14 (0.46) 101.80 (0.50) 147.33 (0.52) 152.27 (0.20) 63.99 (0.14) 63.99 (0.14) Ca3_$5 3.4126 (0.0063) 37.82 (0.56) 126.79 (0.50) 74.14 (0.48) 118.87 (0.49) 71.25 (0.18) 115.06 (0.18) 115.06 (0.18) M1_$2 3.4551 (0.0063) 122.70 (0.61) 30.16 (0.46) 119.21 (0.51) 85.59 (0.48) 128.66 (0.23) 64.18 (0.14) 64.18 (0.14) Ca2_$4 3.6348 (0.0063) 25.81 (0.55) 108.99 (0.50) 136.54 (0.51) 93.79 (0.50) 66.58 (0.17) 150.74 (0.21) 150.74 (0.21)
Si3 - O6 O14 O2 O13 Na CaNA_$2 NaCA_$2
Si4 - Distance Angles O4 1.6091 (0.0129) O10 1.6110 (0.0137) 109.50 (0.69) O9 1.6058 (0.0136) 116.30 (0.69) 115.97 (0.70) O2_$1 1.6550 (0.0140) 110.35 (0.72) 96.48 (0.68) 106.27 (0.69) Ca4 3.1624 (0.0063) 66.72 (0.47) 47.95 (0.46) 158.09 (0.56) 91.72 (0.49) Ca1_$1 3.3604 (0.0059) 127.31 (0.49) 49.34 (0.48) 116.05 (0.50) 47.80 (0.48) 67.26 (0.14) Ca3_$4 3.4411 (0.0057) 37.27 (0.50) 118.49 (0.51) 125.22 (0.52) 73.32 (0.48) 71.40 (0.15) 103.35 (0.17)
Ca2_$2 3.4289 (0.0060) 85.84 (0.49) 149.88 (0.52) 35.86 (0.48) 102.28 (0.50) 152.22 (0.17) 138.87 (0.17) 89.62 (0.13) CaNA_$12 3.3190 (0.0071) 141.13 (0.58) 108.22 (0.49) 51.65 (0.48) 55.86 (0.47) 140.33 (0.20) 73.56 (0.13) 113.24 (0.19) NaCA_$12 3.3190 (0.0071) 141.13 (0.58) 108.22 (0.49) 51.65 (0.48) 55.86 (0.47) 140.33 (0.20) 73.56 (0.13) 113.24 (0.19) M1_$2 3.4690 (0.0058) 123.51 (0.51) 86.32 (0.50) 31.10 (0.49) 121.54 (0.49) 127.77 (0.20) 104.53 (0.15) 150.96 (0.18)
Si4 - O4 O10 O9 O2_$1 Ca4 Ca1_$1 Ca3_$4 O1 - Distance Angles Si1 1.6367 (0.0147) Si2 1.6639 (0.0147) 161.74 (0.96) Ca1_$3 2.5694 (0.0139) 98.26 (0.62) 98.91 (0.64) O1 - Si1 Si2 O2 - Distance Angles Si4_$6 1.6550 (0.0140) Si3 1.6632 (0.0140) 152.16 (0.93) Ca1 2.5612 (0.0136) 103.60 (0.64) 102.21 (0.62) NaCA_$2 2.7548 (0.0137) 94.32 (0.57) 92.46 (0.57) 97.53 (0.45) CaNA_$2 2.7548 (0.0137) 94.32 (0.57) 92.46 (0.57) 97.53 (0.45) 0.00 (0.31) O2 - Si4_$6 Si3 Ca1 NaCA_$2
O3 - Distance Angles Si2 1.5579 (0.0138) Na4_$6 2.3553 (0.0139) 132.93 (0.80) Ca4_$6 2.3553 (0.0139) 132.93 (0.80) 0.00 (0.19) Ca1 2.3311 (0.0134) 117.05 (0.71) 101.00 (0.50) 101.00 (0.50) Na 2.6431 (0.0146) 105.74 (0.68) 97.61 (0.48) 97.61 (0.48) 94.06 (0.49) O3 - Si2 Na4_$6 Ca4_$6 Ca1
O4 - Distance Angles Si4 1.6091 (0.0129) Ca2_$4 2.2922 (0.0126) 137.53 (0.80) Ca3_$4 2.3702 (0.0135) 118.46 (0.71) 103.89 (0.48) Ca4 2.9269 (0.0132) 82.96 (0.51) 92.19 (0.42) 92.96 (0.41) O4 - Si4 Ca2_$4 Ca3_$4
O5 - Distance Angles Si1 1.6447 (0.0129) Ca3_$7 2.3395 (0.0127) 137.14 (0.73) Ca2_$3 2.4495 (0.0129) 115.80 (0.67) 100.96 (0.45) CaNA_$7 2.4241 (0.0128) 100.16 (0.59) 96.20 (0.46) 97.03 (0.47) NaCA_$7 2.4241 (0.0128) 100.16 (0.59) 96.20 (0.46) 97.03 (0.47) 0.00 (0.32) O5 - Si1 Ca3_$7 Ca2_$3 CaNA_$7
O6 - Distance Angles Si3 1.5875 (0.0146) Ca2_$4 2.3113 (0.0150) 136.79 (0.84) Ca3_$5 2.3680 (0.0143) 117.90 (0.82) 104.30 (0.54) Na 2.9692 (0.0155) 81.37 (0.57) 89.48 (0.46) 90.95 (0.47) O6 - Si3 Ca2_$4 Ca3_$5
O7 - Distance Angles Zr 2.0636 (0.0145)
M1_$2 2.1912 (0.0148) 123.70 (0.64) M_$2 2.1912 (0.0148) 123.70 (0.64) 0.00 (0.19) NaCA 2.4002 (0.0142) 110.25 (0.59) 99.60 (0.57) 99.60 (0.57) M 2.2858 (0.0141) 119.15 (0.68) 100.47 (0.56) 100.47 (0.56) 99.61 (0.54) O7 - Zr M1_$2 M_$2 NaCA O8 - Distance Angles Si2 1.6143 (0.0140) M1_$3 2.3387 (0.0135) 110.48 (0.70) M_$3 2.3387 (0.0135) 110.48 (0.70) 0.00 (0.22) Ca3_$3 2.3736 (0.0140) 133.60 (0.78) 98.34 (0.51) 98.34 (0.51) Ca2_$3 2.5189 (0.0143) 113.61 (0.74) 97.20 (0.49) 97.20 (0.49) 97.21 (0.48) O8 - Si2 M1_$3 M_$3 Ca3_$3 O9 - Distance Angles Si4 1.6058 (0.0136) M1_$2 2.2522 (0.0130) 127.29 (0.76) M_$2 2.2522 (0.0130) 127.29 (0.76) 0.00 (0.12) Ca2_$2 2.3260 (0.0136) 120.29 (0.69) 105.54 (0.53) 105.54 (0.53) CaNA_$12 2.6421 (0.0136) 99.88 (0.61) 101.18 (0.47) 101.18 (0.47) 94.38 (0.47) NaCA_$12 2.6421 (0.0136) 99.88 (0.61) 101.18 (0.47) 101.18 (0.47) 94.38 (0.47) 0.00 (0.22) O9 - Si4 M1_$2 M_$2 Ca2_$2 CaNA_$12
O10 - Distance Angles Si4 1.6110 (0.0136)
Zr 2.1160 (0.0131) 140.73 (0.77)
Ca4 2.4024 (0.0126) 102.19 (0.62) 105.94 (0.52)
Ca1_$1 2.6140 (0.0131) 102.79 (0.62) 102.96 (0.49) 92.16 (0.43) O10 - Si4 Zr Ca4
O11 - Distance Angles Si2_$3 1.5985 (0.0136)
Zr 2.0784 (0.0139) 145.09 (0.80)
Ca1 2.5186 (0.0134) 102.89 (0.65) 105.02 (0.54) O11 - Si2_$3 Zr
O12 - Distance Angles Si1 1.6334 (0.0138)
Zr 2.2505 (0.0127) 126.26 (0.72)
Ca4 2.3638 (0.0133) 125.57 (0.68) 102.97 (0.52)
Na 2.6369 (0.0144) 102.80 (0.63) 96.47 (0.48) 91.96 (0.46) O12 - Si1 Zr Ca4
O13 - Distance Angles Si3 1.6061 (0.0132) Zr 2.1053 (0.0123) 143.30 (0.76) Na 2.3935 (0.0131) 102.11 (0.61) 108.48 (0.52) Ca1 2.6710 (0.0135) 99.49 (0.60) 99.26 (0.47) 91.93 (0.45) O13 - Si3 Zr Na
O14 - Distance Angles Si3 1.6231 (0.0135)
M1_$2 2.2078 (0.0124) 128.16 (0.73)
M_$2 2.2078 (0.0124) 128.16 (0.73) 0.00 (0.17)
CaNA_$2 2.4576 (0.0132) 105.07 (0.63) 100.11 (0.48) 100.11 (0.48)
Ca3_$2 2.3323 (0.0133) 118.01 (0.66) 103.48 (0.52) 103.48 (0.52) 95.48 (0.47) 95.48 (0.47) O14 - Si3 M1_$2 M_$2 CaNA_$2 NaCA_$2
O15 - Distance Angles Si1_$3 1.6049 (0.0138) Ti_$6 2.0635 (0.0134) 148.59 (0.83) Zr_$6 2.0635 (0.0134) 148.59 (0.83) 0.00 (0.17) Ca1 2.4893 (0.0137) 102.40 (0.64) 108.95 (0.57) 108.95 (0.57) NaCA_$6 2.8920 (0.0150) 84.12 (0.56) 93.97 (0.50) 93.97 (0.50) 89.77 (0.46) CaNA_$6 2.8920 (0.0150) 84.12 (0.56) 93.97 (0.50) 93.97 (0.50) 89.77 (0.46) 0.00 (0.34) O15 - Si1_$3 Ti_$6 Zr_$6 Ca1 NaCA_$6
F1 - Distance Angles Ca3_$5 2.2774 (0.0112) Na4_$9 2.2945 (0.0112) 122.48 (0.46) Ca4_$9 2.2945 (0.0112) 122.48 (0.46) 0.00 (0.18) Na4_$6 2.3439 (0.0116) 113.28 (0.47) 103.78 (0.44) 103.78 (0.44) Ca4_$6 2.3439 (0.0116) 113.28 (0.47) 103.78 (0.44) 103.78 (0.44) 0.00 (0.20) Na 2.3741 (0.0125) 110.76 (0.49) 98.67 (0.44) 98.67 (0.44) 105.92 (0.46) 105.92 (0.46) F1 - Ca3_$5 Na4_$9 Ca4_$9 Na4_$6 Ca4_$6
F2 - Distance Angles Na_$9 2.2294 (0.0120) Ca2_$4 2.2521 (0.0113) 125.57 (0.49) Ca4 2.2899 (0.0115) 103.19 (0.47) 112.93 (0.49) Na 2.3190 (0.0133) 99.44 (0.47) 110.06 (0.48) 102.77 (0.48) F2 - Na_$9 Ca2_$4 Ca4
F3 - Distance Angles M 2.2689 (0.0118) Ca1 2.2572 (0.0123) 117.95 (0.53) CaNA_$2 2.3791 (0.0130) 98.03 (0.47) 119.21 (0.50) NaCA_$2 2.3791 (0.0130) 98.03 (0.47) 119.21 (0.50) 0.00 (0.42) NaCA_$6 2.3637 (0.0126) 109.76 (0.50) 110.97 (0.52) 98.75 (0.47) 98.75 (0.47) CaNA_$6 2.3637 (0.0126) 109.76 (0.50) 110.97 (0.52) 98.75 (0.47) 98.75 (0.47) 0.00 (0.27) F3 - M Ca1 CaNA_$2 NaCA_$2 NaCA_$6
