Appendice B: selezione dal file .lst della låvenite (campione 106.211)
TITL Lavenite Iles de Los (campione 106.211) CELL 0.71073 10.872 9.954 7.173 90.0 108.50 90.0 ZERR 2.00 0.004 0.002 0.008 0.00 0.05 0.00 LATT 1 SYMM 0.5+X, 0.5-Y, Z SFAC O F SI CA MN ZR NA TI UNIT 16 2 8 4 4 2 2 2 V = 736.15 F(000) = 584.0 Mu = 3.97 mm-1 Cell Wt = 1223.02 Rho = 2.759 OMIT 4 TWIN -1 0 -1 0 1 0 0 0 1 EADP ZR1 TI1 EADP MN2 TI2 EADP CA3 NA3 EADP CA4 NA4 L.S. 10 WGHT 0.20000 EXTI BASF 0.34134 FVAR 0.11785 0.2961 0.1050 1.0253 0.5000 0.4367 0.3762 FVAR 0.8535 1.0000 0.3042 0.1076 0.5262 0.1000 0.4262 FVAR 0.3792 0.3443 0.6000 ANIS 10 ZR1 6 21.0000 31.0000 41.0000 51.00000 0.01504 TI1 8 21.0000 31.0000 41.0000 -51.00000 0.01504 MN2 5 61.0000 71.0000 81.0000 91.00000 0.01219 TI2 8 61.0000 71.0000 81.0000 -91.00000 0.01219 CA3 4 101.0000 111.0000 121.0000 131.00000 0.03131 NA3 7 101.0000 111.0000 121.0000 -131.00000 0.03131 CA4 4 141.0000 151.0000 161.0000 171.00000 0.00448 NA4 7 141.0000 151.0000 161.0000 -171.00000 0.00448 SI1 3 0.6195 0.1670 0.2199 11.00000 0.00597 SI2 3 0.6334 0.1681 0.6680 11.00000 0.00887 O1 1 0.6334 0.1690 0.4499 11.00000 0.02597 O2 1 0.7412 0.2628 0.2072 11.00000 0.02084 O3 1 0.7490 0.2472 0.8001 11.00000 0.01110 O4 1 0.6536 0.0152 0.1686 11.00000 0.01298 O5 1 0.6270 0.0129 0.7363 11.00000 0.01524 O6 1 0.4805 0.2204 0.0942 11.00000 0.01681 O7 1 0.4873 0.2412 0.6613 11.00000 0.02130 O8 1 0.6190 0.4791 0.9573 11.00000 0.01240 F9 2 0.3865 0.5029 0.6005 11.00000 0.02165 BOND 1 HKLF4
Zr1 - O8_$11 O5_$3 O4_$2 O2_$12 O3_$11 O6_$10 Ti2 Ca4_$10 Na4_$10 Na3_$10 Ca3_$10 Ca3 Ti1 - O8_$11 O5_$3 O4_$2 O2_$12 O3_$11 O6_$10 Ca4_$10 Na4_$10 Ca3_$10 Na3_$10 Ca3 Na3 Mn2 - O7 F9 O8 O8_$8 O6_$10 O3_$11 Ti2_$8 Na4_$7 Ca4_$7 Ca3 Na3 Ca4_$10
Ti2 - O7 F9 O8 O8_$8 O6_$10 O3_$11 Ti2_$8 Mn2_$8 Na4_$7 Ca4_$7 Zr1 Ca3
Ca3 - F9_$9 O7 O4_$2 O2_$11 O5_$2 O3_$11 O1_$2 O1_$11 Si1_$2 Si2_$2 Si2_$11 Si1_$11 Na3 - F9_$9 O7 O4_$2 O2_$11 O5_$2 O3_$11 O1_$2 O1_$11 Si1_$2 Si2_$2 Si2_$11 Si1_$11 Ca4 - F9_$7 F9 O2_$11 O8_$7 O7 O6 O1 O4_$11 Si1_$11 Si1 Na4_$7 Ca4_$7
Na4 - F9_$7 F9 O2_$11 O8_$7 O7 O6 O1 O4_$11 Si1_$11 Si1 Na4_$7 Ca4_$7 Si1 - O6 O1 O4 O2 Na4_$5 Ca4_$5 Na3_$2 Ca3_$2 Na4 Ca4 Ca3_$5 Na3_$5 Si2 - O3 O1 O5 O7 Na3_$2 Ca3_$2 Na3_$5 Ca3_$5 Ca4 Na4 Ca3 Na3 O1 - Si2 Si1 Na3_$2 Ca3_$2 Na3_$5 Ca3_$5 Ca4 Na4
O2 - Si1 Ti1_$4 Zr1_$4 Na4_$5 Ca4_$5 Ca3_$5 Na3_$5 O3 - Si2 Ti1_$5 Zr1_$5 Ti2_$5 Mn2_$5 Na3_$5 Ca3_$5 O4 - Si1 Ti1_$2 Zr1_$2 Na3_$2 Ca3_$2 Na4_$5 Ca4_$5 O5 - Si2 Ti1_$3 Zr1_$3 Na3_$2 Ca3_$2
O6 - Si1 Ti1_$1 Zr1_$1 Ti2_$1 Mn2_$1 Ca4 Na4 O7 - Si2 Mn2 Ti2 Ca3 Na3 Ca4 Na4
O8 - Ti1_$5 Zr1_$5 Mn2 Ti2 Ti2_$8 Mn2_$8 Na4_$7 Ca4_$7 F9 - Ti2 Mn2 Na3_$6 Ca3_$6 Na4_$7 Ca4_$7 Na4 Ca4
Operators for generating equivalent atoms: $1 x, y, z-1 $2 -x+1, -y, -z+1 $3 -x+1, -y, -z+2 $4 x+1/2, -y+1/2, z-1 $5 x+1/2, -y+1/2, z $6 -x+1/2, y+1/2, -z+1 $7 -x+1, -y+1, -z+1 $8 -x+1, -y+1, -z+2 $9 -x+1/2, y-1/2, -z+1 $10 x, y, z+1 $11 x-1/2, -y+1/2, z $12 x-1/2, -y+1/2, z+1
1774 Reflections read, of which 0 rejected
-1 =< h =< 12, -1 =< k =< 11, -8 =< l =< 8, Max. 2-theta = 50.04 0 Systematic absence violations
1324 Unique reflections, of which 337 suppressed
R(int) = 0.0627 R(sigma) = 0.0586 Friedel opposites merged Maximum memory for data reduction = 4691 / 13469
Lavenite Iles de Los (campione 106.211)
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
Zr1 0.29433 0.10460 1.02454 0.79063 0.01248 0.00836 0.01876 0.00074 0.00111 0.00505 0.01410 0.00352 0.00013 0.00021 0.00030 0.02155 0.00082 0.00083 0.00104 0.00078 0.00103 0.00062 0.00057 Ti1 0.29433 0.10460 1.02454 0.20937 0.01248 0.00836 0.01876 0.00074 0.00111 0.00505 0.01410 0.00352 0.00013 0.00021 0.00030 0.02155 0.00082 0.00083 0.00104 0.00078 0.00103 0.00062 0.00057 Mn2 0.43700 0.37229 0.85685 0.77604 0.00903 0.01300 0.02092 -0.00362 0.00306 -0.00164 0.01472 0.00486 0.00020 0.00024 0.00044 0.06945 0.00136 0.00132 0.00151 0.00143 0.00127 0.00087 0.00086 Ti2 0.43700 0.37229 0.85685 0.22396 0.00903 0.01300 0.02092 -0.00362 0.00306 -0.00164 0.01472
0.00486 0.00020 0.00024 0.00044 0.06945 0.00136 0.00132 0.00151 0.00143 0.00127 0.00087 0.00086 Ca3 0.30380 0.10759 0.52696 0.51156 0.00890 0.01323 0.03099 -0.00239 -0.00042 -0.00652 0.01929 0.00849 0.00032 0.00052 0.00081 0.03203 0.00221 0.00231 0.00306 0.00227 0.00282 0.00168 0.00166 Na3 0.30380 0.10759 0.52696 0.48844 0.00890 0.01323 0.03099 -0.00239 -0.00042 -0.00652 0.01929 0.00849 0.00032 0.00052 0.00081 0.03203 0.00221 0.00231 0.00306 0.00227 0.00282 0.00168 0.00166 Ca4 0.42560 0.37996 0.34465 0.26863 0.01945 0.02053 0.03149 -0.00766 0.00815 -0.00085 0.02381 0.01061 0.00046 0.00051 0.00101 0.03359 0.00301 0.00315 0.00373 0.00330 0.00313 0.00212 0.00211 Na4 0.42560 0.37996 0.34465 0.73137 0.01945 0.02053 0.03149 -0.00766 0.00815 -0.00085 0.02381 0.01061 0.00046 0.00051 0.00101 0.03359 0.00301 0.00315 0.00373 0.00330 0.00313 0.00212 0.00211 Si1 0.62333 0.16627 0.21951 1.00000 0.01062 0.01191 0.01351 0.00101 0.00207 0.00031 0.01243 0.00909 0.00040 0.00042 0.00075 0.00000 0.00226 0.00206 0.00256 0.00190 0.00175 0.00153 0.00120 Si2 0.61919 0.16742 0.66626 1.00000 0.00442 0.00826 0.02071 -0.00390 0.00316 0.00090 0.01132 0.00851 0.00035 0.00039 0.00083 0.00000 0.00200 0.00200 0.00272 0.00194 0.00202 0.00129 0.00114 O1 0.63737 0.16527 0.45152 1.00000 0.03287 0.02732 0.00108 0.00128 0.00239 0.00000 0.00286 O2 0.73848 0.26200 0.21083 1.00000 0.02420 0.02345 0.00105 0.00113 0.00200 0.00000 0.00285 O3 0.74769 0.25119 0.80373 1.00000 0.01628 0.02085 0.00097 0.00105 0.00160 0.00000 0.00260 O4 0.65157 0.01454 0.16346 1.00000 0.01933 0.02215 0.00106 0.00106 0.00176 0.00000 0.00273 O5 0.62894 0.01213 0.73701 1.00000 0.02448 0.02419 0.00114 0.00121 0.00177 0.00000 0.00305 O6 0.47922 0.21990 0.10014 1.00000 0.02099 0.02267 0.00096 0.00105 0.00211 0.00000 0.00240 O7 0.48466 0.24069 0.65257 1.00000 0.02487 0.02332 0.00104 0.00115 0.00194 0.00000 0.00288 O8 0.61964 0.47802 0.94858 1.00000 0.02001 0.02245 0.00092 0.00106 0.00201 0.00000 0.00243 F9 0.38856 0.50517 0.60057 1.00000 0.02523 0.01834 0.00082 0.00097 0.00144 0.00000 0.00243
Final Structure Factor Calculation for Lavenite Iles de Los (campione 106.211)
Total number of l.s. parameters = 97 Maximum vector length = 511 Memory required = 4865 / 27083 wR2 = 0.3902 before cycle 11 for 1324 data and 0 / 97 parameters
Weight = 1 / [ sigma^2(Fo^2) + ( 0.2000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0625 for 986 Fo > 4sig(Fo) and 0.1434 for all 1324 data
wR2 = 0.3902, GooF = S = 1.703, Restrained GooF = 1.703 for all data
Occupancy sum of asymmetric unit = 15.00 for non-hydrogen and 0.00 for hydrogen atoms Principal mean square atomic displacements U
0.0228 0.0146 0.0049 Zr1 0.0228 0.0146 0.0049 Ti1 0.0232 0.0126 0.0084 Mn2 0.0232 0.0126 0.0084 Ti2 0.0362 0.0178 0.0039 Ca3 0.0362 0.0178 0.0039 Na3 0.0358 0.0192 0.0165 Ca4 0.0358 0.0192 0.0165 Na4 0.0154 0.0119 0.0100 Si1 0.0228 0.0075 0.0037 Si2
Bond lengths and angles Zr1 - Distance Angles O8_$11 1.9808 (0.0097) O5_$3 2.0164 (0.0120) 95.54 (0.51) O4_$2 2.0185 (0.0114) 91.69 (0.49) 95.64 (0.44) O2_$12 2.1053 (0.0129) 89.54 (0.47) 87.14 (0.50) 176.83 (0.48) O3_$11 2.0776 (0.0110) 95.53 (0.46) 168.51 (0.46) 87.08 (0.45) 89.90 (0.41) O6_$10 2.2271 (0.0103) 173.45 (0.44) 89.54 (0.48) 91.93 (0.47) 86.57 (0.45) 79.20 (0.43) Ti2 3.4838 (0.0035) 135.70 (0.37) 128.60 (0.35) 87.86 (0.32) 89.22 (0.34) 40.19 (0.28) 39.07 (0.34) Ca4_$10 3.5696 (0.0057) 130.43 (0.38) 85.61 (0.37) 137.66 (0.33) 40.92 (0.31) 84.89 (0.32) 45.73 (0.35) 60.25 (0.12) Na4_$10 3.5696 (0.0057) 130.43 (0.38) 85.61 (0.37) 137.66 (0.33) 40.92 (0.31) 84.89 (0.32) 45.73 (0.35) 60.25 (0.12) Na3_$10 3.5726 (0.0068) 89.95 (0.43) 43.73 (0.35) 139.25 (0.34) 43.64 (0.36) 133.25 (0.32) 90.87 (0.40) 117.93 (0.12) Ca3_$10 3.5726 (0.0068) 89.95 (0.43) 43.73 (0.35) 139.25 (0.34) 43.64 (0.36) 133.25 (0.32) 90.87 (0.40) 117.93 (0.12) Ca3 3.6033 (0.0068) 93.28 (0.43) 135.30 (0.36) 40.28 (0.33) 136.73 (0.37) 46.84 (0.31) 85.97 (0.39) 59.73 (0.10) Zr1 - O8_$11 O5_$3 O4_$2 O2_$12 O3_$11 O6_$10 Ti2
Ti1 - Distance Angles O8_$11 1.9808 (0.0097) O5_$3 2.0164 (0.0120) 95.54 (0.51) O4_$2 2.0185 (0.0114) 91.69 (0.49) 95.64 (0.44) O2_$12 2.1053 (0.0129) 89.54 (0.47) 87.14 (0.50) 176.83 (0.48) O3_$11 2.0776 (0.0110) 95.53 (0.46) 168.51 (0.46) 87.08 (0.45) 89.90 (0.41) O6_$10 2.2271 (0.0103) 173.45 (0.44) 89.54 (0.48) 91.93 (0.47) 86.57 (0.45) 79.20 (0.43) Ca4_$10 3.5696 (0.0057) 130.43 (0.38) 85.61 (0.37) 137.66 (0.33) 40.92 (0.31) 84.89 (0.32) 45.73 (0.35) Na4_$10 3.5696 (0.0057) 130.43 (0.38) 85.61 (0.37) 137.66 (0.33) 40.92 (0.31) 84.89 (0.32) 45.73 (0.35) 0.00 (0.20) Ca3_$10 3.5726 (0.0068) 89.95 (0.43) 43.73 (0.35) 139.25 (0.34) 43.64 (0.36) 133.25 (0.32) 90.87 (0.40) 57.80 (0.15) Na3_$10 3.5726 (0.0068) 89.95 (0.43) 43.73 (0.35) 139.25 (0.34) 43.64 (0.36) 133.25 (0.32) 90.87 (0.40) 57.80 (0.15) Ca3 3.6033 (0.0068) 93.28 (0.43) 135.30 (0.36) 40.28 (0.33) 136.73 (0.37) 46.84 (0.31) 85.97 (0.39) 119.97 (0.14) Na3 3.6033 (0.0068) 93.28 (0.43) 135.30 (0.36) 40.28 (0.33) 136.73 (0.37) 46.84 (0.31) 85.97 (0.39) 119.97 (0.14) Ti1 - O8_$11 O5_$3 O4_$2 O2_$12 O3_$11 O6_$10 Ca4_$10
Mn2 - Distance Angles O7 2.1479 (0.0128)
F9 2.1890 (0.0099) 80.87 (0.43) O8 2.1574 (0.0103) 96.18 (0.44) 85.08 (0.42) O8_$8 2.2567 (0.0122) 175.44 (0.45) 94.60 (0.39) 83.95 (0.43) O6_$10 2.2469 (0.0134) 94.82 (0.43) 174.60 (0.40) 98.69 (0.43) 89.66 (0.45) O3_$11 2.3226 (0.0102) 87.61 (0.41) 102.56 (0.35) 171.95 (0.49) 92.83 (0.38) 73.87 (0.37) Ti2_$8 3.2822 (0.0052) 139.12 (0.33) 89.93 (0.29) 43.14 (0.33) 40.82 (0.26) 95.46 (0.35) 133.22 (0.29) Na4_$7 3.4311 (0.0067) 85.38 (0.36) 39.90 (0.25) 45.27 (0.35) 91.53 (0.33) 143.46 (0.29) 142.45 (0.30) 63.62 (0.13) Ca4_$7 3.4311 (0.0067) 85.38 (0.36) 39.90 (0.25) 45.27 (0.35) 91.53 (0.33) 143.46 (0.29) 142.45 (0.30) 63.62 (0.13) Ca3 3.5305 (0.0052) 39.11 (0.31) 87.12 (0.29) 135.28 (0.35) 140.62 (0.27) 87.48 (0.33) 48.81 (0.27) 176.84 (0.15) Na3 3.5305 (0.0052) 39.11 (0.31) 87.12 (0.29) 135.28 (0.35) 140.62 (0.27) 87.48 (0.33) 48.81 (0.27) 176.84 (0.15) Ca4_$10 3.5411 (0.0078) 141.16 (0.36) 137.92 (0.29) 90.32 (0.40) 43.34 (0.33) 46.35 (0.34) 82.33 (0.29) 60.24 (0.13) Mn2 - O7 F9 O8 O8_$8 O6_$10 O3_$11 Ti2_$8
Ti2 - Distance Angles O7 2.1479 (0.0128) F9 2.1890 (0.0099) 80.87 (0.43) O8 2.1574 (0.0103) 96.18 (0.44) 85.08 (0.42) O8_$8 2.2567 (0.0122) 175.44 (0.45) 94.60 (0.39) 83.95 (0.43) O6_$10 2.2469 (0.0134) 94.82 (0.43) 174.60 (0.40) 98.69 (0.43) 89.66 (0.45) O3_$11 2.3226 (0.0102) 87.61 (0.41) 102.56 (0.35) 171.95 (0.49) 92.83 (0.38) 73.87 (0.37) Ti2_$8 3.2822 (0.0052) 139.12 (0.33) 89.93 (0.29) 43.14 (0.33) 40.82 (0.26) 95.46 (0.35) 133.22 (0.29) Mn2_$8 3.2822 (0.0052) 139.12 (0.33) 89.93 (0.29) 43.14 (0.33) 40.82 (0.26) 95.46 (0.35) 133.22 (0.29) 0.00 (0.11) Na4_$7 3.4311 (0.0067) 85.38 (0.36) 39.90 (0.25) 45.27 (0.35) 91.53 (0.33) 143.46 (0.29) 142.45 (0.30) 63.62 (0.13) Ca4_$7 3.4311 (0.0067) 85.38 (0.36) 39.90 (0.25) 45.27 (0.35) 91.53 (0.33) 143.46 (0.29) 142.45 (0.30) 63.62 (0.13) Zr1 3.4838 (0.0035) 89.96 (0.34) 137.50 (0.25) 137.34 (0.36) 93.02 (0.30) 38.66 (0.26) 35.26 (0.27) 121.31 (0.15) Ca3 3.5305 (0.0052) 39.11 (0.31) 87.12 (0.29) 135.28 (0.35) 140.62 (0.27) 87.48 (0.33) 48.81 (0.27) 176.84 (0.15) Ti2 - O7 F9 O8 O8_$8 O6_$10 O3_$11 Ti2_$8
Ca3 - Distance Angles F9_$9 2.2441 (0.0095) O7 2.3042 (0.0119) 171.85 (0.47) O4_$2 2.4415 (0.0126) 92.01 (0.42) 91.83 (0.44) O2_$11 2.5118 (0.0142) 84.66 (0.40) 91.01 (0.45) 174.93 (0.40) O5_$2 2.5335 (0.0131) 86.23 (0.42) 98.62 (0.44) 115.11 (0.40) 68.55 (0.42) O3_$11 2.6567 (0.0119) 98.03 (0.36) 76.90 (0.42) 67.06 (0.37) 109.57 (0.39) 175.23 (0.41) O1_$2 2.7834 (0.0146) 75.36 (0.39) 112.76 (0.40) 59.19 (0.44) 123.27 (0.49) 57.77 (0.44) 125.31 (0.44) O1_$11 2.8386 (0.0139) 80.15 (0.35) 91.71 (0.42) 120.05 (0.43) 55.65 (0.41) 123.36 (0.44) 55.76 (0.40) 155.39 (0.27) Si1_$2 3.2330 (0.0074) 82.91 (0.31) 103.80 (0.36) 29.07 (0.27) 153.15 (0.37) 86.93 (0.32) 95.69 (0.30) 30.12 (0.36) Si2_$2 3.2943 (0.0070) 77.25 (0.31) 110.06 (0.32) 88.00 (0.30) 94.96 (0.35) 28.66 (0.29) 154.60 (0.32) 29.29 (0.35) Si2_$11 3.3638 (0.0068) 81.77 (0.28) 90.95 (0.33) 91.51 (0.31) 84.24 (0.33) 151.17 (0.34) 29.03 (0.25) 141.39 (0.34) Si1_$11 3.3217 (0.0068) 76.08 (0.29) 96.95 (0.35) 147.81 (0.31) 27.40 (0.28) 94.15 (0.33) 84.85 (0.30) 140.81 (0.39) Ca3 - F9_$9 O7 O4_$2 O2_$11 O5_$2 O3_$11 O1_$2
Na3 - Distance Angles F9_$9 2.2441 (0.0095) O7 2.3042 (0.0119) 171.85 (0.47) O4_$2 2.4415 (0.0126) 92.01 (0.42) 91.83 (0.44) O2_$11 2.5118 (0.0142) 84.66 (0.40) 91.01 (0.45) 174.93 (0.40) O5_$2 2.5335 (0.0131) 86.23 (0.42) 98.62 (0.44) 115.11 (0.40) 68.55 (0.42) O3_$11 2.6567 (0.0119) 98.03 (0.36) 76.90 (0.42) 67.06 (0.37) 109.57 (0.39) 175.23 (0.41) O1_$2 2.7834 (0.0146) 75.36 (0.39) 112.76 (0.40) 59.19 (0.44) 123.27 (0.49) 57.77 (0.44) 125.31 (0.44) O1_$11 2.8386 (0.0139) 80.15 (0.35) 91.71 (0.42) 120.05 (0.43) 55.65 (0.41) 123.36 (0.44) 55.76 (0.40) 155.39 (0.27) Si1_$2 3.2330 (0.0074) 82.91 (0.31) 103.80 (0.36) 29.07 (0.27) 153.15 (0.37) 86.93 (0.32) 95.69 (0.30) 30.12 (0.36) Si2_$2 3.2943 (0.0070) 77.25 (0.31) 110.06 (0.32) 88.00 (0.30) 94.96 (0.35) 28.66 (0.29) 154.60 (0.32) 29.29 (0.35) Si2_$11 3.3638 (0.0068) 81.77 (0.28) 90.95 (0.33) 91.51 (0.31) 84.24 (0.33) 151.17 (0.34) 29.03 (0.25) 141.39 (0.34) Si1_$11 3.3217 (0.0068) 76.08 (0.29) 96.95 (0.35) 147.81 (0.31) 27.40 (0.28) 94.15 (0.33) 84.85 (0.30) 140.81 (0.39)
Na3 - F9_$9 O7 O4_$2 O2_$11 O5_$2 O3_$11 O1_$2 Ca4 - Distance Angles
F9_$7 2.2450 (0.0101) F9 2.3568 (0.0113) 87.77 (0.40) O2_$11 2.4120 (0.0120) 165.16 (0.54) 106.79 (0.44) O8_$7 2.4511 (0.0137) 77.34 (0.39) 109.03 (0.39) 94.71 (0.44) O7 2.5125 (0.0148) 99.35 (0.42) 70.50 (0.39) 88.54 (0.45) 176.69 (0.38) O6 2.5697 (0.0143) 92.80 (0.39) 172.45 (0.43) 73.17 (0.41) 78.41 (0.42) 102.00 (0.40) O1 3.0554 (0.0131) 75.38 (0.33) 118.41 (0.45) 99.40 (0.38) 123.28 (0.41) 55.35 (0.40) 54.65 (0.40) O4_$11 3.0349 (0.0123) 127.26 (0.38) 76.32 (0.35) 56.14 (0.33) 62.00 (0.35) 120.64 (0.40) 109.07 (0.39) 155.32 (0.37) Si1_$11 3.1536 (0.0063) 157.34 (0.33) 83.03 (0.28) 29.55 (0.28) 86.14 (0.28) 97.02 (0.31) 99.02 (0.28) 127.12 (0.29) Si1 3.3431 (0.0069) 75.60 (0.29) 145.99 (0.33) 93.06 (0.32) 96.18 (0.33) 83.01 (0.32) 28.09 (0.26) 28.93 (0.32) Na4_$7 3.3176 (0.0109) 45.22 (0.28) 42.55 (0.26) 149.23 (0.46) 94.78 (0.36) 82.69 (0.39) 137.50 (0.35) 99.63 (0.34) Ca4_$7 3.3176 (0.0109) 45.22 (0.28) 42.55 (0.26) 149.23 (0.46) 94.78 (0.36) 82.69 (0.39) 137.50 (0.35) 99.63 (0.34) Ca4 - F9_$7 F9 O2_$11 O8_$7 O7 O6 O1
Na4 - Distance Angles F9_$7 2.2450 (0.0101) F9 2.3568 (0.0113) 87.77 (0.40) O2_$11 2.4120 (0.0120) 165.16 (0.54) 106.79 (0.44) O8_$7 2.4511 (0.0137) 77.34 (0.39) 109.03 (0.39) 94.71 (0.44) O7 2.5125 (0.0148) 99.35 (0.42) 70.50 (0.39) 88.54 (0.45) 176.69 (0.38) O6 2.5697 (0.0143) 92.80 (0.39) 172.45 (0.43) 73.17 (0.41) 78.41 (0.42) 102.00 (0.40) O1 3.0554 (0.0131) 75.38 (0.33) 118.41 (0.45) 99.40 (0.38) 123.28 (0.41) 55.35 (0.40) 54.65 (0.40) O4_$11 3.0349 (0.0123) 127.26 (0.38) 76.32 (0.35) 56.14 (0.33) 62.00 (0.35) 120.64 (0.40) 109.07 (0.39) 155.32 (0.37) Si1_$11 3.1536 (0.0063) 157.34 (0.33) 83.03 (0.28) 29.55 (0.28) 86.14 (0.28) 97.02 (0.31) 99.02 (0.28) 127.12 (0.29) Si1 3.3431 (0.0069) 75.60 (0.29) 145.99 (0.33) 93.06 (0.32) 96.18 (0.33) 83.01 (0.32) 28.09 (0.26) 28.93 (0.32) Na4_$7 3.3176 (0.0109) 45.22 (0.28) 42.55 (0.26) 149.23 (0.46) 94.78 (0.36) 82.69 (0.39) 137.50 (0.35) 99.63 (0.34) Ca4_$7 3.3176 (0.0109) 45.22 (0.28) 42.55 (0.26) 149.23 (0.46) 94.78 (0.36) 82.69 (0.39) 137.50 (0.35) 99.63 (0.34) Na4 - F9_$7 F9 O2_$11 O8_$7 O7 O6 O1
Si1 - Distance Angles O6 1.6192 (0.0112) O1 1.6223 (0.0172) 107.74 (0.70) O4 1.6171 (0.0110) 113.87 (0.65) 106.60 (0.66) O2 1.5901 (0.0118) 115.06 (0.63) 103.00 (0.69) 109.63 (0.63) Na4_$5 3.1536 (0.0063) 160.87 (0.55) 87.52 (0.46) 70.83 (0.43) 48.42 (0.43) Ca4_$5 3.1536 (0.0063) 160.87 (0.55) 87.52 (0.46) 70.83 (0.43) 48.42 (0.43) 0.00 (0.33) Na3_$2 3.2330 (0.0074) 126.78 (0.47) 59.42 (0.48) 47.19 (0.44) 118.16 (0.46) 70.71 (0.15) 70.71 (0.15) Ca3_$2 3.2330 (0.0074) 126.78 (0.47) 59.42 (0.48) 47.19 (0.44) 118.16 (0.46) 70.71 (0.15) 70.71 (0.15) 0.00 (0.14) Na4 3.3431 (0.0069) 48.35 (0.50) 65.65 (0.46) 148.20 (0.45) 102.16 (0.48) 135.83 (0.22) 135.83 (0.22) 116.69 (0.20) Ca4 3.3431 (0.0069) 48.35 (0.50) 65.65 (0.46) 148.20 (0.45) 102.16 (0.48) 135.83 (0.22) 135.83 (0.22) 116.69 (0.20) Ca3_$5 3.3217 (0.0068) 113.35 (0.45) 58.64 (0.46) 132.78 (0.46) 46.64 (0.51) 64.36 (0.16) 64.36 (0.16) 102.14 (0.15) Na3_$5 3.3217 (0.0068) 113.35 (0.45) 58.64 (0.46) 132.78 (0.46) 46.64 (0.51) 64.36 (0.16) 64.36 (0.16) 102.14 (0.15) Si1 - O6 O1 O4 O2 Na4_$5 Ca4_$5 Na3_$2
Si2 - Distance Angles O3 1.6569 (0.0110) O1 1.6141 (0.0173) 103.84 (0.62) O5 1.6199 (0.0121) 109.56 (0.64) 105.70 (0.65) O7 1.6092 (0.0111) 112.75 (0.60) 109.38 (0.70) 114.80 (0.67) Na3_$2 3.2943 (0.0070) 112.94 (0.40) 57.52 (0.48) 48.60 (0.45) 134.30 (0.47) Ca3_$2 3.2943 (0.0070) 112.94 (0.40) 57.52 (0.48) 48.60 (0.45) 134.30 (0.47) 0.00 (0.10) Na3_$5 3.3638 (0.0068) 51.08 (0.41) 57.32 (0.47) 137.94 (0.48) 107.25 (0.48) 99.96 (0.13) 99.96 (0.13) Ca3_$5 3.3638 (0.0068) 51.08 (0.41) 57.32 (0.47) 137.94 (0.48) 107.25 (0.48) 99.96 (0.13) 99.96 (0.13) 0.00 (0.21)
Ca4 3.3386 (0.0072) 108.66 (0.41) 65.81 (0.47) 141.76 (0.50) 46.30 (0.51) 115.12 (0.21) 115.12 (0.21) 71.19 (0.15) Na4 3.3386 (0.0072) 108.66 (0.41) 65.81 (0.47) 141.76 (0.50) 46.30 (0.51) 115.12 (0.21) 115.12 (0.21) 71.19 (0.15) Ca3 3.3069 (0.0049) 150.24 (0.45) 97.96 (0.48) 83.19 (0.47) 39.47 (0.44) 95.78 (0.14) 95.78 (0.14) 133.58 (0.21) Na3 3.3069 (0.0049) 150.24 (0.45) 97.96 (0.48) 83.19 (0.47) 39.47 (0.44) 95.78 (0.14) 95.78 (0.14) 133.58 (0.21) Si2 - O3 O1 O5 O7 Na3_$2 Ca3_$2 Na3_$5
O1 - Distance Angles Si2 1.6141 (0.0173) Si1 1.6223 (0.0172) 168.16 (0.82) Na3_$2 2.7834 (0.0146) 93.19 (0.61) 90.46 (0.59) Ca3_$2 2.7834 (0.0146) 93.19 (0.61) 90.46 (0.59) 0.00 (0.05) Na3_$5 2.8386 (0.0139) 94.08 (0.61) 92.14 (0.55) 130.19 (0.41) 130.19 (0.41) Ca3_$5 2.8386 (0.0139) 94.08 (0.61) 92.14 (0.55) 130.19 (0.41) 130.19 (0.41) 0.00 (0.13) Ca4 3.0554 (0.0131) 85.38 (0.50) 85.42 (0.55) 146.93 (0.45) 146.93 (0.45) 82.80 (0.37) 82.80 (0.37) Na4 3.0554 (0.0131) 85.38 (0.50) 85.42 (0.55) 146.93 (0.45) 146.93 (0.45) 82.80 (0.37) 82.80 (0.37) 0.00 (0.27) O1 - Si2 Si1 Na3_$2 Ca3_$2 Na3_$5 Ca3_$5 Ca4
O2 - Distance Angles Si1 1.5901 (0.0117) Ti1_$4 2.1053 (0.0128) 142.37 (0.76) Zr1_$4 2.1053 (0.0128) 142.37 (0.76) 0.00 (0.12) Na4_$5 2.4120 (0.0120) 102.03 (0.58) 104.21 (0.49) 104.21 (0.49) Ca4_$5 2.4120 (0.0120) 102.03 (0.58) 104.21 (0.49) 104.21 (0.49) 0.00 (0.38) Ca3_$5 2.5118 (0.0142) 105.96 (0.68) 101.02 (0.46) 101.02 (0.46) 88.99 (0.45) 88.99 (0.45) Na3_$5 2.5118 (0.0142) 105.96 (0.68) 101.02 (0.46) 101.02 (0.46) 88.99 (0.45) 88.99 (0.45) 0.00 (0.15) O2 - Si1 Ti1_$4 Zr1_$4 Na4_$5 Ca4_$5 Ca3_$5
O3 - Distance Angles Si2 1.6569 (0.0110) Ti1_$5 2.0776 (0.0109) 139.21 (0.62) Zr1_$5 2.0776 (0.0109) 139.21 (0.62) 0.00 (0.09) Ti2_$5 2.3226 (0.0102) 111.55 (0.54) 104.56 (0.43) 104.56 (0.43) Mn2_$5 2.3226 (0.0102) 111.55 (0.54) 104.56 (0.43) 104.56 (0.43) 0.00 (0.10) Na3_$5 2.6567 (0.0119) 99.89 (0.53) 98.38 (0.42) 98.38 (0.42) 90.05 (0.35) 90.05 (0.35) Ca3_$5 2.6567 (0.0119) 99.89 (0.53) 98.38 (0.42) 98.38 (0.42) 90.05 (0.35) 90.05 (0.35) 0.00 (0.14) O3 - Si2 Ti1_$5 Zr1_$5 Ti2_$5 Mn2_$5 Na3_$5
O4 - Distance Angles Si1 1.6171 (0.0110) Ti1_$2 2.0185 (0.0114) 146.44 (0.71) Zr1_$2 2.0185 (0.0114) 146.44 (0.71) 0.00 (0.13) Na3_$2 2.4415 (0.0126) 103.74 (0.59) 107.41 (0.46) 107.41 (0.46) Ca3_$2 2.4415 (0.0126) 103.74 (0.59) 107.41 (0.46) 107.41 (0.46) 0.00 (0.24) Na4_$5 3.0349 (0.0123) 78.95 (0.44) 92.00 (0.41) 92.00 (0.41) 84.15 (0.37) 84.15 (0.37) Ca4_$5 3.0349 (0.0123) 78.95 (0.44) 92.00 (0.41) 92.00 (0.41) 84.15 (0.37) 84.15 (0.37) 0.00 (0.31) O4 - Si1 Ti1_$2 Zr1_$2 Na3_$2 Ca3_$2 Na4_$5
O5 - Distance Angles Si2 1.6199 (0.0121) Ti1_$3 2.0164 (0.0120) 141.62 (0.77) Zr1_$3 2.0164 (0.0120) 141.62 (0.77) 0.00 (0.10) Na3_$2 2.5335 (0.0131) 102.74 (0.60) 102.89 (0.48) 102.89 (0.48) Ca3_$2 2.5335 (0.0131) 102.74 (0.60) 102.89 (0.48) 102.89 (0.48) 0.00 (0.21) O5 - Si2 Ti1_$3 Zr1_$3 Na3_$2
Si1 1.6192 (0.0112) Ti1_$1 2.2271 (0.0102) 127.30 (0.63) Zr1_$1 2.2271 (0.0102) 127.30 (0.63) 0.00 (0.14) Ti2_$1 2.2469 (0.0134) 123.93 (0.66) 102.28 (0.47) 102.28 (0.47) Mn2_$1 2.2469 (0.0134) 123.93 (0.66) 102.28 (0.47) 102.28 (0.47) 0.00 (0.14) Ca4 2.5697 (0.0143) 103.56 (0.66) 95.91 (0.45) 95.91 (0.45) 94.41 (0.39) 94.41 (0.39) Na4 2.5697 (0.0143) 103.56 (0.66) 95.91 (0.45) 95.91 (0.45) 94.41 (0.39) 94.41 (0.39) 0.00 (0.25) O6 - Si1 Ti1_$1 Zr1_$1 Ti2_$1 Mn2_$1 Ca4
O7 - Distance Angles Si2 1.6092 (0.0111) Mn2 2.1479 (0.0128) 130.25 (0.72) Ti2 2.1479 (0.0128) 130.25 (0.72) 0.00 (0.13) Ca3 2.3042 (0.0119) 114.18 (0.62) 104.88 (0.49) 104.88 (0.49) Na3 2.3042 (0.0119) 114.18 (0.62) 104.88 (0.49) 104.88 (0.49) 0.00 (0.22) Ca4 2.5125 (0.0148) 106.11 (0.66) 102.33 (0.46) 102.33 (0.46) 91.44 (0.46) 91.44 (0.46) Na4 2.5125 (0.0148) 106.11 (0.66) 102.33 (0.46) 102.33 (0.46) 91.44 (0.46) 91.44 (0.46) 0.00 (0.20) O7 - Si2 Mn2 Ti2 Ca3 Na3 Ca4
O8 - Distance Angles Ti1_$5 1.9808 (0.0097) Zr1_$5 1.9808 (0.0097) 0.00 (0.17) Mn2 2.1574 (0.0102) 126.21 (0.54) 126.21 (0.54) Ti2 2.1574 (0.0102) 126.21 (0.54) 126.21 (0.54) 0.00 (0.13) Ti2_$8 2.2567 (0.0122) 122.01 (0.60) 122.01 (0.60) 96.05 (0.43) 96.05 (0.43) Mn2_$8 2.2567 (0.0122) 122.01 (0.60) 122.01 (0.60) 96.05 (0.43) 96.05 (0.43) 0.00 (0.13) Na4_$7 2.4511 (0.0137) 112.91 (0.55) 112.91 (0.55) 96.02 (0.45) 96.02 (0.45) 97.47 (0.41) 97.47 (0.41) Ca4_$7 2.4511 (0.0137) 112.91 (0.55) 112.91 (0.55) 96.02 (0.45) 96.02 (0.45) 97.47 (0.41) 97.47 (0.41) 0.00 (0.35) O8 - Ti1_$5 Zr1_$5 Mn2 Ti2 Ti2_$8 Mn2_$8 Na4_$7
F9 - Distance Angles Ti2 2.1890 (0.0099) Mn2 2.1890 (0.0099) 0.00 (0.15) Na3_$6 2.2441 (0.0094) 124.16 (0.45) 124.16 (0.45) Ca3_$6 2.2441 (0.0094) 124.16 (0.45) 124.16 (0.45) 0.00 (0.11) Na4_$7 2.2450 (0.0101) 101.39 (0.40) 101.39 (0.40) 120.70 (0.49) 120.70 (0.49) Ca4_$7 2.2450 (0.0101) 101.39 (0.40) 101.39 (0.40) 120.70 (0.49) 120.70 (0.49) 0.00 (0.44) Na4 2.3568 (0.0113) 106.23 (0.42) 106.23 (0.42) 106.87 (0.44) 106.87 (0.44) 92.23 (0.40) 92.23 (0.40) Ca4 2.3568 (0.0113) 106.23 (0.42) 106.23 (0.42) 106.87 (0.44) 106.87 (0.44) 92.23 (0.40) 92.23 (0.40) 0.00 (0.21) F9 - Ti2 Mn2 Na3_$6 Ca3_$6 Na4_$7 Ca4_$7 Na4
