American Mineralogist Document AM-97-635 Galli_82(3-4)423-429.T5.txt TABLE 5 - Thermal parameters, bond distances and angles for terranovaite ******************* THERMAL PARAMETERS ********************** ATOM U11 U22 U33 U23 U13 U12 T1 0.0180 0.0102 0.0103 0.0015 0.0000 0.0000 0.0009 0.0007 0.0007 0.0007 0.0000 0.0000 T2 0.0195 0.0105 0.0148 -0.0027 0.0000 0.0000 0.0009 0.0007 0.0008 0.0007 0.0000 0.0000 T3 0.0103 0.0199 0.0185 0.0047 0.0009 -0.0014 0.0005 0.0006 0.0005 0.0005 0.0004 0.0006 T4 0.0099 0.0151 0.0179 0.0008 0.0013 0.0002 0.0005 0.0005 0.0005 0.0005 0.0004 0.0006 T5 0.0134 0.0138 0.0134 0.0007 0.0000 0.0000 0.0008 0.0008 0.0008 0.0007 0.0000 0.0000 T6 0.0147 0.0106 0.0132 0.0030 0.0000 0.0000 0.0008 0.0007 0.0008 0.0006 0.0000 0.0000 T7 0.0225 0.0120 0.0092 -0.0015 0.0000 0.0000 0.0009 0.0008 0.0007 0.0007 0.0000 0.0000 T8 0.0143 0.0159 0.0084 0.0017 0.0000 0.0000 0.0008 0.0008 0.0007 0.0007 0.0000 0.0000 O1 0.0654 0.0482 0.0160 0.0000 0.0000 0.0000 0.0067 0.0057 0.0037 0.0000 0.0000 0.0000 O2 0.1014 0.0313 0.0182 -0.0090 0.0000 0.0000 0.0062 0.0033 0.0027 0.0025 0.0000 0.0000 O3 0.0289 0.0395 0.0737 0.0219 -0.0007 0.0110 0.0025 0.0026 0.0033 0.0023 0.0024 0.0021 O4 0.1573 0.0347 0.0231 0.0105 0.0000 0.0000 0.0126 0.0055 0.0045 0.0041 0.0000 0.0000 O5 0.0232 0.0324 0.0951 -0.0205 -0.0061 0.0093 0.0022 0.0022 0.0037 0.0026 0.0027 0.0018 O6 0.0629 0.1068 0.0218 0.0091 -0.0032 0.0020 0.0034 0.0044 0.0019 0.0026 0.0023 0.0033 O7 0.0121 0.0378 0.0703 -0.0020 -0.0039 0.0009 0.0017 0.0023 0.0028 0.0023 0.0019 0.0020 O8 0.0286 0.0431 0.0600 -0.0118 0.0014 0.0108 0.0023 0.0025 0.0028 0.0022 0.0022 0.0021 O9 0.0153 0.0298 0.0439 -0.0063 0.0028 -0.0020 0.0016 0.0018 0.0020 0.0022 0.0017 0.0016 O10 0.0279 0.0349 0.0525 0.0154 -0.0089 -0.0126 0.0021 0.0021 0.0025 0.0019 0.0021 0.0019 O11 0.0653 0.0291 0.0168 0.0088 0.0000 0.0000 0.0043 0.0030 0.0025 0.0023 0.0000 0.0000 O12 0.0612 0.0311 0.0251 -0.0048 0.0000 0.0000 0.0043 0.0033 0.0028 0.0026 0.0000 0.0000 O13 0.0436 0.0224 0.0249 0.0057 0.0000 0.0000 0.0035 0.0027 0.0027 0.0022 0.0000 0.0000 O14 0.0940 0.0208 0.0097 0.0000 0.0000 0.0000 0.0078 0.0039 0.0032 0.0000 0.0000 0.0000 O15 0.0940 0.0464 0.0118 0.0000 0.0000 0.0000 0.0080 0.0055 0.0035 0.0000 0.0000 0.0000 X1 0.0088 0.0014 X2 0.0198 0.0019 X3 0.1167 0.0038 X4 0.1200 0.0000 X5 0.1200 0.0000 X6 0.1200 0.0000 X7 0.1200 0.0000 X8 0.1041 0.0063 X9 0.0521 0.0074 X10 0.1500 0.0126 X11 0.1200 0.0000 X12 0.1106 0.0116 ************** ANGLES ****************** 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O1 T1 O2 105.23 0.42 1.618 1.617 2.571 O1 T1 O3 109.74 0.23 1.618 1.628 2.655 O1 T1 O3 109.74 0.23 1.618 1.628 2.655 O2 T1 O3 111.08 0.21 1.617 1.628 2.676 O2 T1 O3 111.08 0.21 1.617 1.628 2.676 O3 T1 O3 109.87 0.36 1.628 1.628 2.665 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O2 T2 O4 110.59 0.28 1.637 1.604 2.665 O2 T2 O5 107.22 0.21 1.637 1.637 2.635 O2 T2 O5 107.22 0.21 1.637 1.637 2.635 O4 T2 O5 111.15 0.17 1.604 1.637 2.673 O4 T2 O5 111.15 0.17 1.604 1.637 2.673 O5 T2 O5 109.35 0.34 1.637 1.637 2.671 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O3 T3 O6 109.73 0.26 1.597 1.579 2.597 O3 T3 O7 106.89 0.26 1.597 1.627 2.590 O3 T3 O8 109.99 0.24 1.597 1.620 2.635 O6 T3 O7 111.62 0.24 1.579 1.627 2.652 O6 T3 O8 109.08 0.26 1.579 1.620 2.605 O7 T3 O8 109.51 0.24 1.627 1.620 2.652 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O5 T4 O6 110.28 0.26 1.600 1.599 2.625 O5 T4 O9 106.70 0.21 1.600 1.615 2.579 O5 T4 O10 109.44 0.23 1.600 1.608 2.618 O6 T4 O9 111.84 0.24 1.599 1.615 2.662 O6 T4 O10 109.28 0.26 1.599 1.608 2.615 O9 T4 O10 109.24 0.21 1.615 1.608 2.627 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O9 T5 O9 103.11 0.22 1.664 1.664 2.606 O9 T5 O11 109.11 0.18 1.664 1.648 2.698 O9 T5 O12 111.55 0.18 1.664 1.627 2.721 O9 T5 O11 109.11 0.18 1.664 1.648 2.698 O9 T5 O12 111.55 0.18 1.664 1.627 2.721 O11 T5 O12 112.01 0.28 1.648 1.627 2.716 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O10 T6 O10 109.34 0.35 1.607 1.607 2.622 O10 T6 O12 111.21 0.19 1.607 1.590 2.638 O10 T6 O13 106.93 0.19 1.607 1.623 2.595 O10 T6 O12 111.21 0.19 1.607 1.590 2.638 O10 T6 O13 106.93 0.19 1.607 1.623 2.595 O12 T6 O13 111.02 0.30 1.590 1.623 2.648 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O8 T7 O8 110.45 0.35 1.589 1.589 2.610 O8 T7 O11 111.67 0.19 1.589 1.600 2.638 O8 T7 O14 108.66 0.21 1.589 1.609 2.598 O8 T7 O11 111.67 0.19 1.589 1.600 2.638 O8 T7 O14 108.66 0.21 1.589 1.609 2.598 O11 T7 O14 105.53 0.32 1.600 1.609 2.555 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 O7 T8 O7 106.08 0.34 1.616 1.616 2.583 O7 T8 O13 112.07 0.21 1.616 1.620 2.684 O7 T8 O15 110.32 0.24 1.616 1.613 2.650 O7 T8 O13 112.07 0.21 1.616 1.620 2.684 O7 T8 O15 110.32 0.24 1.616 1.613 2.650 O13 T8 O15 106.04 0.41 1.620 1.613 2.582 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T1 O1 T1 151.28 0.68 1.618 1.618 3.135 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T1 O2 T2 148.08 0.46 1.617 1.637 3.129 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T1 O3 T3 150.89 0.34 1.628 1.597 3.122 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T2 O4 T2 180.00 0.00 1.604 1.604 3.208 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T2 O5 T4 147.36 0.29 1.637 1.600 3.106 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T3 O6 T4 170.42 0.36 1.579 1.599 3.167 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T3 O7 T8 145.16 0.34 1.627 1.616 3.095 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T3 O8 T7 150.82 0.30 1.620 1.589 3.105 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T4 O9 T5 138.12 0.20 1.615 1.664 3.062 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T4 O10 T6 146.57 0.29 1.608 1.607 3.079 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T5 O11 T7 148.64 0.32 1.648 1.600 3.127 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T5 O12 T6 179.67 0.40 1.627 1.590 3.217 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T6 O13 T8 145.81 0.38 1.623 1.620 3.099 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T7 O14 T7 148.66 0.52 1.609 1.609 3.098 0ATOM1 ATOM2 ATOM3 ANGLE SD DIST12 DIST23 DIST13 T8 O15 T8 157.98 0.69 1.613 1.613 3.167 ******************** DISTANCES *********************** DIST. S.D. T1 - O2 1.617 0.007 A - O1 1.618 0.003 A - 2O3 1.628 0.005 A T2 - O4 1.604 0.002 A - 2O5 1.637 0.004 A - O2 1.637 0.007 A T3 - O6 1.579 0.004 A - O3 1.597 0.005 A - O8 1.620 0.005 A - O7 1.627 0.004 A T4 - O6 1.599 0.004 A - O5 1.600 0.005 A - O10 1.608 0.005 A - O9 1.615 0.003 A T5 - O12 1.627 0.006 A - O11 1.648 0.005 A - 2O9 1.664 0.003 A T6 - O12 1.590 0.006 A - 2O10 1.607 0.004 A - O13 1.623 0.006 A T7 - 2O8 1.589 0.004 A - O11 1.600 0.005 A - O14 1.609 0.003 A T8 - O15 1.613 0.003 A - 2O7 1.616 0.004 A - O13 1.620 0.006 A O1 - 2T1 1.618 0.003 A - 2O2 2.571 0.007 A - 4O3 2.655 0.006 A O2 - T1 1.617 0.007 A - T2 1.637 0.007 A - O1 2.571 0.007 A - 2O5 2.635 0.007 A - O4 2.665 0.006 A - 2O3 2.676 0.008 A O3 - T3 1.597 0.005 A - T1 1.628 0.005 A - O7 2.590 0.006 A - O6 2.597 0.006 A - O8 2.635 0.007 A - O1 2.655 0.006 A - O3 2.665 0.010 A - O2 2.676 0.008 A O4 - 2T2 1.604 0.002 A - 2O2 2.665 0.006 A - 4O5 2.673 0.004 A O5 - T4 1.600 0.005 A - T2 1.637 0.004 A - O9 2.579 0.005 A - O10 2.618 0.007 A - O6 2.625 0.006 A - O2 2.635 0.007 A - O5 2.671 0.008 A - O4 2.673 0.004 A - X4 2.997 0.012 A O6 - T3 1.579 0.004 A - T4 1.599 0.004 A - O3 2.597 0.006 A - O8 2.605 0.006 A - O10 2.615 0.006 A - O5 2.625 0.006 A - O7 2.652 0.006 A - O9 2.662 0.006 A O7 - T8 1.616 0.004 A - T3 1.627 0.004 A - O7 2.583 0.008 A - O3 2.590 0.006 A - O15 2.650 0.006 A - O8 2.652 0.006 A - O6 2.652 0.006 A - O13 2.684 0.006 A - X9 2.776 0.026 A O8 - T7 1.589 0.004 A - T3 1.620 0.005 A - O14 2.598 0.006 A - O6 2.605 0.006 A - O8 2.610 0.008 A - O3 2.635 0.007 A - O11 2.638 0.006 A - O7 2.652 0.006 A O9 - T4 1.615 0.003 A - T5 1.664 0.003 A - X1 2.546 0.007 A - O5 2.579 0.005 A - O9 2.606 0.006 A - O10 2.627 0.005 A - O6 2.662 0.006 A - O11 2.698 0.005 A - O12 2.721 0.005 A O10 - T6 1.607 0.004 A - T4 1.608 0.005 A - O13 2.595 0.006 A - O6 2.615 0.006 A - O5 2.618 0.007 A - O10 2.622 0.008 A - O9 2.627 0.005 A - O12 2.638 0.006 A O11 - T7 1.600 0.005 A - T5 1.648 0.005 A - O14 2.555 0.005 A - 2O8 2.638 0.006 A - 2O9 2.698 0.005 A - O12 2.716 0.007 A O12 - T6 1.590 0.006 A - T5 1.627 0.006 A - 2O10 2.638 0.006 A - O13 2.648 0.009 A - O11 2.716 0.007 A - 2O9 2.721 0.005 A O13 - T8 1.620 0.006 A - T6 1.623 0.006 A - O15 2.582 0.007 A - 2O10 2.595 0.006 A - O12 2.648 0.009 A - 2O7 2.684 0.006 A - X5 2.813 0.017 A O14 - 2T7 1.609 0.003 A - 2O11 2.555 0.005 A - 4O8 2.598 0.006 A O15 - 2T8 1.613 0.003 A - 2O13 2.582 0.007 A - 4O7 2.650 0.006 A - X5 2.725 0.030 A X1 - 2X8 2.150 0.021 A - X6 2.267 0.023 A - X6 2.315 0.022 A - 2X4 2.377 0.012 A - 2X8 2.487 0.019 A - 2O9 2.546 0.007 A - X9 2.634 0.029 A X2 - 2X7 2.292 0.023 A - 2X3 2.360 0.014 A - 4X12 2.412 0.038 A - 4X4 2.450 0.011 A - 2X9 2.764 0.028 A X3 - X2 2.360 0.014 A - 2X9 2.520 0.023 A - 2X4 2.757 0.014 A - X3 2.772 0.023 A X4 - X12 1.351 0.039 A - X9 2.284 0.025 A - X1 2.377 0.012 A - X2 2.450 0.011 A - X8 2.630 0.020 A - X3 2.757 0.014 A - X4 2.840 0.023 A - X7 2.963 0.019 A - O5 2.997 0.012 A X5 - 2X11 1.895 0.023 A - X10 2.412 0.044 A - O15 2.725 0.030 A - 2O13 2.813 0.017 A X6 - 2X8 1.652 0.023 A - X9 1.755 0.033 A - X1 2.267 0.023 A - X1 2.315 0.022 A - 2X8 2.963 0.026 A X7 - X7 1.776 0.041 A - 2X12 1.903 0.041 A - X2 2.292 0.023 A - X11 2.669 0.031 A - 2X4 2.963 0.019 A X8 - X6 1.652 0.023 A - X8 1.865 0.034 A - X1 2.150 0.021 A - X1 2.487 0.019 A - X9 2.582 0.028 A - X4 2.630 0.020 A - X8 2.887 0.043 A - X6 2.963 0.026 A X9 - X6 1.755 0.033 A - 2X4 2.284 0.025 A - 2X3 2.520 0.023 A - 2X8 2.582 0.028 A - X1 2.634 0.029 A - X2 2.764 0.028 A - 2O7 2.776 0.026 A X10 - X5 2.412 0.044 A X11 - X5 1.895 0.023 A - X7 2.669 0.031 A X12 - X4 1.351 0.039 A - X7 1.903 0.041 A - X12 2.380 0.072 A - X2 2.412 0.038 A