Appendice E: selezione dal file .lst di LOS 1.1
TITL LOS 1.1, raccolta diffrattometro automatico 4 cerchi, aprile 2007. CELL 0.71073 10.792 9.788 7.049 90.00 108.05 90.00 ZERR 4.00 0.004 0.003 0.003 0.00 0.04 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 4 2 V = 707.96 F(000) = 606.0 Mu = 4.16 mm-1 Cell Wt = 1269.00 Rho = 2.976 OMIT 4 EXYZ ZR1 TI1 EADP ZR1 TI1 EXYZ CA3 NA3 EADP CA3 NA3 EXYZ CA4 NA4 EADP CA4 NA4 L.S. 10 WGHT 0.0818 2.6583 EXTI FVAR 0.11785 0.5000 0.5000 0.50000 ANIS 9 ZR1 6 0.28342 0.10168 0.02100 21.00000 0.015 TI1 8 0.28342 0.10168 0.02100 -21.00000 0.015 MN2 5 0.43676 0.36666 0.85877 11.00000 0.015 CA3 4 0.300008 0.10778 0.52449 31.00000 0.015 NA3 7 0.300008 0.10778 0.52449 -31.00000 0.015 CA4 4 0.4243 0.3781 0.3372 41.00000 0.015 NA4 7 0.4243 0.3781 0.3372 -41.00000 0.015 SI1 3 0.6206 0.1645 0.2106 11.00000 0.015 SI2 3 0.6209 0.1660 0.6704 11.00000 0.015 O1 1 0.6431 0.1601 0.4516 11.00000 0.015 O2 1 0.7395 0.2647 0.2014 11.00000 0.015 O3 1 0.7461 0.2555 0.8002 11.00000 0.015 O4 1 0.6527 0.0107 0.1589 11.00000 0.015 O5 1 0.6334 0.0085 0.7431 11.00000 0.015 O6 1 0.4765 0.2206 0.0967 11.00000 0.015 O7 1 0.4843 0.2366 0.6485 11.00000 0.015 O8 1 0.6262 0.4747 0.9573 11.00000 0.015 F9 2 0.3896 0.5054 0.5992 11.00000 0.015 BOND 1 HKLF4
Zr1 - O8_$14 O5_$3 O4_$2 O2_$11 O3_$14 O6 Mn2_$7 Ca3 Na3 Ca4 Na4 Na3_$7 Ti1 - O8_$14 O5_$3 O4_$2 O2_$11 O3_$14 O6 Ca3 Na3 Ca4 Na4 Na3_$7 Ca3_$7 Mn2 - O7 O6_$1 F9 O8 O8_$9 O3_$11 Na4_$8 Ca4_$8 Na4_$1 Ca4_$1 Zr1_$1 Ca3
Ca3 - F9_$13 O7 O4_$3 O5_$3 O2_$11 O3_$11 O1_$3 O1_$11 Si1_$3 Si2_$3 Si2_$11 Si1_$11 Na3 - F9_$13 O7 O4_$3 O5_$3 O2_$11 O3_$11 O1_$3 O1_$11 Si1_$3 Si2_$3 Si2_$11 Si1_$11 Ca4 - F9_$8 F9 O2_$11 O8_$8 O6 O7 O4_$11 O1 Si1_$11 Si1 Si2 Na4_$8
Na4 - F9_$8 F9 O2_$11 O8_$8 O6 O7 O4_$11 Si1_$11 Si1 Si2 Na4_$8 Ca4_$8 Si1 - O6 O4 O2 O1 Na4_$4 Ca4_$4 Na3_$3 Ca3_$3 Na4 Ca4 Ca3_$4 Na3_$4 Si2 - O7 O5 O3 O1 Na3_$3 Ca3_$3 Na3_$4 Ca3_$4 Na3 Ca3 Ca4 Na4
O1 - Si2 Si1 Na3_$3 Ca3_$3 Na3_$4 Ca3_$4 Ca4 O2 - Si1 Ti1_$4 Zr1_$4 Na4_$4 Ca4_$4 Ca3_$4 Na3_$4 O3 - Si2 Ti1_$5 Zr1_$5 Mn2_$4 Na3_$4 Ca3_$4 O4 - Si1 Ti1_$2 Zr1_$2 Na3_$3 Ca3_$3 Na4_$4 Ca4_$4 O5 - Si2 Ti1_$3 Zr1_$3 Na3_$3 Ca3_$3
O6 - Si1 Mn2_$7 Ti1 Zr1 Ca4 Na4 O7 - Si2 Mn2 Ca3 Na3 Ca4 Na4
O8 - Ti1_$5 Zr1_$5 Mn2 Mn2_$9 Na4_$8 Ca4_$8 F9 - Na3_$10 Ca3_$10 Mn2 Na4_$8 Ca4_$8 Ca4 Na4
Operators for generating equivalent atoms: $1 x, y, z+1 $2 -x+1, -y, -z $3 -x+1, -y, -z+1 $4 x+1/2, -y+1/2, z $5 x+1/2, -y+1/2, z+1 $6 -x+1/2, y+1/2, -z $7 x, y, z-1 $8 -x+1, -y+1, -z+1 $9 -x+1, -y+1, -z+2 $10 -x+1/2, y+1/2, -z+1 $11 x-1/2, -y+1/2, z $12 -x+1/2, y-1/2, -z $13 -x+1/2, y-1/2, -z+1 $14 x-1/2, -y+1/2, z-1
2522 Reflections read, of which 126 rejected
-14 =< h =< 1, -1 =< k =< 13, -9 =< l =< 9, Max. 2-theta = 58.01
0 Systematic absence violations
84 Inconsistent equivalents
1883 Unique reflections, of which 411 suppressed
R(int) = 0.1318 R(sigma) = 0.0683 Friedel opposites merged
LOS 1.1, raccolta diffrattometro automatico 4 cerchi, aprile 2007.
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Zr1 0.28369 0.10248 0.02099 0.23717 0.00755 0.00414 0.00952 0.00045 0.00466 0.00063 0.00661 0.00162 0.00008 0.00008 0.00013 0.00759 0.00044 0.00044 0.00047 0.00029 0.00030 0.00029 0.00031 Ti1 0.28369 0.10248 0.02099 0.76283 0.00755 0.00414 0.00952 0.00045 0.00466 0.00063 0.00661 0.00162 0.00008 0.00008 0.00013 0.00759 0.00044 0.00044 0.00047 0.00029 0.00030 0.00029 0.00031 Mn2 0.43670 0.36680 0.85769 1.00000 0.01157 0.00985 0.01494 -0.00102 0.00679 -0.00114 0.01151 0.00184 0.00009 0.00010 0.00014 0.00000 0.00047 0.00045 0.00050 0.00038 0.00034 0.00035 0.00028 Ca3 0.30039 0.10866 0.52418 0.76211 0.01017 0.01105 0.01370 -0.00047 0.00486 -0.00248 0.01138
0.00268 0.00013 0.00014 0.00021 0.01741 0.00075 0.00080 0.00080 0.00050 0.00049 0.00048 0.00055 Na3 0.30039 0.10866 0.52418 0.23789 0.01017 0.01105 0.01370 -0.00047 0.00486 -0.00248 0.01138 0.00268 0.00013 0.00014 0.00021 0.01741 0.00075 0.00080 0.00080 0.00050 0.00049 0.00048 0.00055 Ca4 0.42422 0.37787 0.33802 0.16270 0.01526 0.01489 0.01937 -0.00256 0.00742 -0.00447 0.01603 0.00439 0.00022 0.00024 0.00035 0.01887 0.00135 0.00132 0.00143 0.00091 0.00087 0.00085 0.00097 Na4 0.42422 0.37787 0.33802 0.83730 0.01526 0.01489 0.01937 -0.00256 0.00742 -0.00447 0.01603 0.00439 0.00022 0.00024 0.00035 0.01887 0.00135 0.00132 0.00143 0.00091 0.00087 0.00085 0.00097 Si1 0.62027 0.16369 0.21042 1.00000 0.00504 0.00537 0.00817 0.00064 0.00440 0.00066 0.00565 0.00305 0.00014 0.00016 0.00024 0.00000 0.00065 0.00069 0.00071 0.00055 0.00052 0.00054 0.00034 Si2 0.62111 0.16568 0.66965 1.00000 0.00410 0.00356 0.00745 -0.00071 0.00287 0.00016 0.00479 0.00291 0.00014 0.00015 0.00023 0.00000 0.00063 0.00066 0.00069 0.00053 0.00050 0.00052 0.00033 O1 0.64365 0.15875 0.45138 1.00000 0.01421 0.00892 0.00043 0.00047 0.00067 0.00000 0.00089 O2 0.73905 0.26271 0.19903 1.00000 0.00945 0.00791 0.00039 0.00043 0.00062 0.00000 0.00080 O3 0.74557 0.25436 0.80094 1.00000 0.00925 0.00806 0.00038 0.00043 0.00062 0.00000 0.00079 O4 0.65275 0.00930 0.15885 1.00000 0.01172 0.00829 0.00040 0.00046 0.00063 0.00000 0.00085 O5 0.63262 0.00793 0.74335 1.00000 0.01198 0.00824 0.00040 0.00045 0.00064 0.00000 0.00085 O6 0.47711 0.21995 0.09676 1.00000 0.00892 0.00787 0.00038 0.00042 0.00063 0.00000 0.00080 O7 0.48460 0.23586 0.64772 1.00000 0.01059 0.00800 0.00038 0.00044 0.00061 0.00000 0.00083 O8 0.62710 0.47464 0.95647 1.00000 0.01303 0.00847 0.00041 0.00046 0.00065 0.00000 0.00087 F9 0.38987 0.50579 0.60047 1.00000 0.01425 0.00704 0.00033 0.00040 0.00054 0.00000 0.00076
Final Structure Factor Calculation for LOS 1.1, raccolta diffrattometro automatico 4 cerchi, aprile 2007.
Total number of l.s. parameters = 95 Maximum vector length = 511 Memory required = 3758 / 27083
wR2 = 0.1504 before cycle 11 for 1883 data and 0 / 95 parameters
GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0818 * P )^2 + 2.66 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
wR2 = 0.1504, GooF = S = 1.055, Restrained GooF = 1.055 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 0.0104 0.0054 0.0040 Zr1 0.0104 0.0054 0.0040 Ti1 0.0161 0.0098 0.0087 Mn2 0.0141 0.0124 0.0076 Ca3 0.0141 0.0124 0.0076 Na3 0.0218 0.0159 0.0104 Ca4 0.0218 0.0159 0.0104 Na4 0.0090 0.0052 0.0027 Si1 0.0076 0.0039 0.0029 Si2
Bond lengths and angles Zr1 - Distance Angles O8_$14 1.7766 (0.0044) O5_$3 1.9528 (0.0044) 97.77 (0.19) O4_$2 1.9528 (0.0045) 95.35 (0.19) 94.54 (0.19) O2_$11 1.9806 (0.0044) 92.66 (0.19) 88.21 (0.18) 171.09 (0.18) O3_$14 2.0355 (0.0043) 98.38 (0.18) 163.78 (0.17) 85.40 (0.17) 89.59 (0.17) O6 2.2964 (0.0041) 175.05 (0.18) 86.09 (0.17) 87.41 (0.17) 84.32 (0.16) 77.71 (0.16) Mn2_$7 3.4529 (0.0015) 138.44 (0.15) 123.73 (0.13) 84.43 (0.13) 86.99 (0.13) 40.07 (0.12) 37.65 (0.11) Ca3 3.4960 (0.0022) 90.74 (0.15) 44.08 (0.13) 138.62 (0.13) 44.91 (0.12) 134.10 (0.13) 89.88 (0.12) 116.47 (0.04) Ca4 3.5298 (0.0026) 132.42 (0.15) 83.65 (0.14) 132.10 (0.13) 39.76 (0.12) 84.41 (0.13) 44.70 (0.11) 58.86 (0.05) Na3_$7 3.5624 (0.0022) 95.13 (0.15) 134.00 (0.14) 40.22 (0.13) 135.07 (0.13) 45.50 (0.12) 84.32 (0.12) 58.97 (0.04) Zr1 - O8_$14 O5_$3 O4_$2 O2_$11 O3_$14 O6 Mn2_$7
Mn2 - Distance Angles O7 2.1388 (0.0044) O6_$1 2.1542 (0.0043) 96.19 (0.17) F9 2.1968 (0.0039) 80.97 (0.16) 176.30 (0.15) O8 2.2215 (0.0045) 95.92 (0.16) 97.38 (0.16) 85.32 (0.15) O8_$9 2.2711 (0.0045) 171.94 (0.16) 91.65 (0.16) 91.12 (0.16) 84.88 (0.17) O3_$11 2.3042 (0.0042) 88.10 (0.16) 75.27 (0.15) 102.17 (0.15) 172.01 (0.17) 92.11 (0.16) Na4_$8 3.4183 (0.0026) 85.89 (0.13) 142.72 (0.12) 39.79 (0.10) 45.57 (0.12) 89.01 (0.13) 141.96 (0.12) Ca4_$8 3.4183 (0.0026) 85.89 (0.13) 142.72 (0.12) 39.79 (0.10) 45.57 (0.12) 89.01 (0.13) 141.96 (0.12) 0.00 (0.09) Na4_$1 3.4317 (0.0029) 142.51 (0.13) 46.34 (0.12) 136.51 (0.11) 89.48 (0.13) 45.39 (0.12) 83.16 (0.12) 122.10 (0.05) Ca4_$1 3.4317 (0.0029) 142.51 (0.13) 46.34 (0.12) 136.51 (0.11) 89.48 (0.13) 45.39 (0.12) 83.16 (0.12) 122.10 (0.05) Zr1_$1 3.4529 (0.0015) 91.42 (0.12) 40.63 (0.11) 136.69 (0.10) 137.99 (0.12) 93.32 (0.12) 34.66 (0.11) 175.91 (0.05) Ca3 3.4542 (0.0020) 40.00 (0.11) 89.12 (0.12) 87.18 (0.11) 135.92 (0.12) 138.69 (0.12) 48.38 (0.11) 114.07 (0.06) Mn2 - O7 O6_$1 F9 O8 O8_$9 O3_$11 Na4_$8
Ca3 - Distance Angles F9_$13 2.2099 (0.0038) O7 2.2777 (0.0043) 173.95 (0.16) O4_$3 2.4250 (0.0046) 92.99 (0.15) 89.99 (0.16) O5_$3 2.4953 (0.0047) 86.69 (0.15) 96.66 (0.15) 116.87 (0.16) O2_$11 2.5172 (0.0045) 85.19 (0.14) 91.54 (0.15) 176.37 (0.15) 66.21 (0.14) O3_$11 2.5824 (0.0045) 97.75 (0.14) 78.73 (0.15) 65.31 (0.15) 175.03 (0.15) 111.78 (0.14) O1_$3 2.6797 (0.0049) 75.15 (0.14) 110.90 (0.15) 59.81 (0.15) 59.31 (0.15) 122.51 (0.15) 123.94 (0.15)
O1_$11 2.7873 (0.0049) 82.12 (0.14) 91.83 (0.15) 120.00 (0.15) 122.40 (0.15) 56.67 (0.14) 56.43 (0.14) 157.14 (0.10) Si1_$3 3.2166 (0.0022) 84.30 (0.11) 100.78 (0.12) 29.26 (0.11) 88.47 (0.12) 153.07 (0.12) 94.18 (0.11) 30.58 (0.10) Si2_$3 3.2424 (0.0022) 77.70 (0.11) 107.62 (0.12) 89.24 (0.12) 29.31 (0.11) 93.43 (0.11) 154.06 (0.11) 30.12 (0.10) Si2_$11 3.3019 (0.0022) 82.34 (0.11) 92.39 (0.12) 90.42 (0.12) 151.10 (0.12) 86.22 (0.11) 28.92 (0.10) 140.85 (0.11) Si1_$11 3.3122 (0.0024) 76.13 (0.11) 98.61 (0.12) 147.91 (0.12) 92.90 (0.11) 28.50 (0.10) 86.03 (0.11) 140.71 (0.11) Ca3 - F9_$13 O7 O4_$3 O5_$3 O2_$11 O3_$11 O1_$3
Ca4 - Distance Angles F9_$8 2.2296 (0.0042) F9 2.3564 (0.0044) 85.81 (0.16) O2_$11 2.3735 (0.0047) 165.51 (0.18) 108.36 (0.16) O8_$8 2.4469 (0.0050) 79.47 (0.16) 107.65 (0.17) 92.95 (0.17) O6 2.4918 (0.0048) 93.84 (0.16) 172.09 (0.17) 72.56 (0.15) 80.01 (0.16) O7 2.4982 (0.0049) 97.98 (0.16) 70.82 (0.15) 89.79 (0.16) 177.18 (0.17) 101.44 (0.17) O4_$11 3.0174 (0.0049) 126.37 (0.16) 76.44 (0.14) 57.00 (0.14) 59.59 (0.14) 109.84 (0.15) 121.73 (0.15) O1 3.1103 (0.0052) 74.61 (0.15) 117.21 (0.15) 100.54 (0.15) 125.38 (0.16) 55.28 (0.14) 54.56 (0.14) 157.39 (0.14) Si1_$11 3.1474 (0.0029) 156.49 (0.14) 83.66 (0.11) 30.40 (0.11) 83.79 (0.13) 99.42 (0.12) 98.30 (0.12) 30.34 (0.09) Si1 3.2954 (0.0029) 76.28 (0.12) 145.37 (0.13) 92.76 (0.13) 98.02 (0.13) 27.98 (0.10) 82.47 (0.12) 137.80 (0.12) Si2 3.3489 (0.0030) 80.96 (0.12) 90.09 (0.12) 101.51 (0.13) 152.37 (0.13) 82.05 (0.12) 26.83 (0.10) 147.45 (0.12) Na4_$8 3.3602 (0.0046) 44.38 (0.11) 41.43 (0.10) 149.69 (0.16) 95.24 (0.15) 137.65 (0.15) 82.06 (0.14) 103.24 (0.13) Ca4 - F9_$8 F9 O2_$11 O8_$8 O6 O7 O4_$11
Si1 - Distance Angles O6 1.6016 (0.0042) O4 1.6179 (0.0047) 116.83 (0.23) O2 1.6288 (0.0044) 115.01 (0.23) 108.43 (0.23) O1 1.6387 (0.0048) 110.09 (0.24) 103.35 (0.24) 101.41 (0.24) Na4_$4 3.1474 (0.0029) 161.05 (0.18) 70.38 (0.16) 47.51 (0.16) 83.56 (0.18) Ca4_$4 3.1474 (0.0029) 161.05 (0.18) 70.38 (0.16) 47.51 (0.16) 83.56 (0.18) 0.00 (0.08) Na3_$3 3.2166 (0.0022) 128.14 (0.17) 47.11 (0.16) 116.75 (0.16) 56.29 (0.17) 70.16 (0.06) 70.16 (0.06) Ca3_$3 3.2166 (0.0022) 128.14 (0.17) 47.11 (0.16) 116.75 (0.16) 56.29 (0.17) 70.16 (0.06) 70.16 (0.06) 0.00 (0.03) Ca4 3.2954 (0.0029) 46.87 (0.16) 149.05 (0.17) 102.51 (0.17) 68.99 (0.17) 134.80 (0.08) 134.80 (0.08) 116.50 (0.07) Ca3_$4 3.3122 (0.0024) 112.23 (0.16) 130.93 (0.17) 47.51 (0.16) 57.16 (0.17) 63.39 (0.06) 63.39 (0.06) 100.01 (0.06) Na3_$4 3.3122 (0.0024) 112.23 (0.16) 130.93 (0.17) 47.51 (0.16) 57.16 (0.17) 63.39 (0.06) 63.39 (0.06) 100.01 (0.06) Si1 - O6 O4 O2 O1 Na4_$4 Ca4_$4 Na3_$3
Si2 - Distance Angles O7 1.5890 (0.0043) O5 1.6216 (0.0047) 114.80 (0.24) O3 1.6259 (0.0043) 113.71 (0.23) 110.99 (0.22) O1 1.6319 (0.0048) 109.32 (0.24) 104.09 (0.24) 102.75 (0.24) Na3_$3 3.2424 (0.0022) 132.26 (0.17) 48.88 (0.16) 113.85 (0.16) 55.49 (0.17) Ca3_$3 3.2424 (0.0022) 132.26 (0.17) 48.88 (0.16) 113.85 (0.16) 55.49 (0.17) 0.00 (0.03) Na3_$4 3.3019 (0.0022) 107.18 (0.17) 137.93 (0.17) 50.17 (0.16) 57.46 (0.17) 99.69 (0.05) 99.69 (0.05) Ca3_$4 3.3019 (0.0022) 107.18 (0.17) 137.93 (0.17) 50.17 (0.16) 57.46 (0.17) 99.69 (0.05) 99.69 (0.05) 0.00 (0.06) Ca3 3.3382 (0.0024) 36.93 (0.16) 84.75 (0.16) 149.22 (0.17) 98.44 (0.18) 96.52 (0.05) 96.52 (0.05) 131.91 (0.06) Ca4 3.3489 (0.0030) 45.20 (0.16) 141.56 (0.17) 107.45 (0.17) 67.38 (0.17) 114.30 (0.07) 114.30 (0.07) 71.00 (0.06) Si2 - O7 O5 O3 O1 Na3_$3 Ca3_$3 Na3_$4
O1 - Distance Angles Si2 1.6319 (0.0048) Si1 1.6387 (0.0048) 162.93 (0.32) Na3_$3 2.6797 (0.0049) 94.39 (0.21) 93.14 (0.20) Ca3_$3 2.6797 (0.0049) 94.39 (0.21) 93.14 (0.20) 0.00 (0.06) Na3_$4 2.7873 (0.0049) 92.96 (0.20) 93.24 (0.20) 132.38 (0.17) 132.38 (0.17) Ca3_$4 2.7873 (0.0049) 92.96 (0.20) 93.24 (0.20) 132.38 (0.17) 132.38 (0.17) 0.00 (0.03)
Ca4 3.1103 (0.0052) 83.65 (0.19) 81.54 (0.18) 145.95 (0.18) 145.95 (0.18) 81.63 (0.13) 81.63 (0.13) O1 - Si2 Si1 Na3_$3 Ca3_$3 Na3_$4 Ca3_$4
O2 - Distance Angles Si1 1.6288 (0.0043) Ti1_$4 1.9806 (0.0044) 141.02 (0.25) Zr1_$4 1.9806 (0.0044) 141.02 (0.25) 0.00 (0.05) Na4_$4 2.3735 (0.0047) 102.09 (0.21) 107.99 (0.19) 107.99 (0.19) Ca4_$4 2.3735 (0.0047) 102.09 (0.21) 107.99 (0.19) 107.99 (0.19) 0.00 (0.15) Ca3_$4 2.5172 (0.0045) 103.99 (0.21) 101.35 (0.17) 101.35 (0.17) 87.93 (0.15) 87.93 (0.15) Na3_$4 2.5172 (0.0045) 103.99 (0.21) 101.35 (0.17) 101.35 (0.17) 87.93 (0.15) 87.93 (0.15) 0.00 (0.04) O2 - Si1 Ti1_$4 Zr1_$4 Na4_$4 Ca4_$4 Ca3_$4
O3 - Distance Angles Si2 1.6259 (0.0043) Ti1_$5 2.0355 (0.0043) 137.52 (0.25) Zr1_$5 2.0355 (0.0043) 137.52 (0.25) 0.00 (0.05) Mn2_$4 2.3043 (0.0042) 111.18 (0.22) 105.27 (0.17) 105.27 (0.17) Na3_$4 2.5824 (0.0045) 100.92 (0.20) 100.30 (0.17) 100.30 (0.17) 89.77 (0.14) Ca3_$4 2.5824 (0.0045) 100.92 (0.20) 100.30 (0.17) 100.30 (0.17) 89.77 (0.14) 0.00 (0.04) O3 - Si2 Ti1_$5 Zr1_$5 Mn2_$4 Na3_$4
O4 - Distance Angles Si1 1.6179 (0.0047) Ti1_$2 1.9528 (0.0045) 144.42 (0.28) Zr1_$2 1.9528 (0.0045) 144.42 (0.28) 0.00 (0.06) Na3_$3 2.4250 (0.0046) 103.63 (0.22) 108.44 (0.19) 108.44 (0.19) Ca3_$3 2.4250 (0.0046) 103.63 (0.22) 108.44 (0.19) 108.44 (0.19) 0.00 (0.06) Na4_$4 3.0174 (0.0049) 79.28 (0.17) 89.20 (0.16) 89.20 (0.16) 83.71 (0.14) 83.71 (0.14) Ca4_$4 3.0174 (0.0049) 79.28 (0.17) 89.20 (0.16) 89.20 (0.16) 83.71 (0.14) 83.71 (0.14) 0.00 (0.12) O4 - Si1 Ti1_$2 Zr1_$2 Na3_$3 Ca3_$3 Na4_$4
O5 - Distance Angles Si2 1.6216 (0.0047) Ti1_$3 1.9528 (0.0044) 140.25 (0.26) Zr1_$3 1.9528 (0.0044) 140.25 (0.26) 0.00 (0.04) Na3_$3 2.4953 (0.0047) 101.81 (0.21) 102.93 (0.18) 102.93 (0.18) Ca3_$3 2.4953 (0.0047) 101.81 (0.21) 102.93 (0.18) 102.93 (0.18) 0.00 (0.06) O5 - Si2 Ti1_$3 Zr1_$3 Na3_$3
O6 - Distance Angles Si1 1.6016 (0.0042) Mn2_$7 2.1542 (0.0043) 123.43 (0.24) Zr1 2.2964 (0.0041) 127.64 (0.23) 101.71 (0.17) Ca4 2.4918 (0.0048) 105.15 (0.21) 94.95 (0.16) 94.90 (0.16) O6 - Si1 Mn2_$7 Zr1 O7 - Distance Angles Si2 1.5890 (0.0043) Mn2 2.1388 (0.0044) 127.39 (0.24) Ca3 2.2777 (0.0043) 118.29 (0.24) 102.86 (0.17) Ca4 2.4982 (0.0049) 107.97 (0.22) 102.58 (0.18) 90.55 (0.16) O7 - Si2 Mn2 Ca3 O8 - Distance Angles Ti1_$5 1.7766 (0.0044)
Zr1_$5 1.7766 (0.0044) 0.00 (0.05) Mn2 2.2215 (0.0044) 126.33 (0.24) 126.33 (0.24) Mn2_$9 2.2711 (0.0045) 125.24 (0.22) 125.24 (0.22) 95.12 (0.17) Na4_$8 2.4469 (0.0050) 114.53 (0.21) 114.53 (0.21) 94.02 (0.17) 93.26 (0.17) Ca4_$8 2.4469 (0.0050) 114.53 (0.21) 114.53 (0.21) 94.02 (0.17) 93.26 (0.17) 0.00 (0.07) O8 - Ti1_$5 Zr1_$5 Mn2 Mn2_$9 Na4_$8 F9 - Distance Angles Na3_$10 2.2099 (0.0038) Ca3_$10 2.2099 (0.0038) 0.00 (0.04) Mn2 2.1968 (0.0039) 123.93 (0.17) 123.93 (0.17) Na4_$8 2.2295 (0.0042) 120.92 (0.19) 120.92 (0.19) 101.11 (0.16) Ca4_$8 2.2295 (0.0042) 120.92 (0.19) 120.92 (0.19) 101.11 (0.16) 0.00 (0.12) Ca4 2.3564 (0.0044) 106.42 (0.16) 106.42 (0.16) 105.49 (0.17) 94.19 (0.16) 94.19 (0.16) F9 - Na3_$10 Ca3_$10 Mn2 Na4_$8 Ca4_$8
