Libowitzky, Eugen, and Armbruster, Thomas (1995) Low temperature phase transitions and the role of hydrogen in lawsonite. American Mineralogist 80, November-December. Table 4. Anisotropic thermal parameters with standard deviations in parentheses, for lawsonite at 110 K. ----------------------------------------------------------------------------------------------------------- Atom U11 U22 U33 U12 U13 U23 ----------------------------------------------------------------------------------------------------------- Ca 0.00358 (6) 0.0048 (1) 0.00342 (6) -0.00026 (9) -0.0012 (1) -0.00001 (6) Al 0.0020 (2) 0.0027 (2) 0.0025 (1) -0.0004 (1) 0.00020 (9) -0.00033 (8) Ala 0.0023 (2) 0.0021 (2) 0.0018 (1) 0.0002 (1) 0.00042 (9) 0.00000 (8) Si 0.0027 (1) 0.0024 (2) 0.00242 (9) -0.0002 (2) 0.0000 (2) -0.00004 (8) Sia 0.0025 (1) 0.0030 (2) 0.00224 (9) 0.0005 (2) 0.0003 (2) -0.00011 (8) O1 0.0066 (3) 0.0044 (4) 0.0023 (2) 0.0014 (3) -0.0009 (5) 0.0000 (2) O2 0.0039 (1) 0.0053 (2) 0.0048 (1) -0.0016 (4) 0.0005 (3) -0.0028 (4) O2a 0.0039 (1) 0.0053 (2) 0.0048 (1) 0.0014 (4) 0.0015 (3) -0.0025 (3) O2b 0.0039 (1) 0.0053 (2) 0.0048 (1) -0.0024 (4) 0.0011 (3) -0.0030 (3) O2c 0.0039 (1) 0.0053 (2) 0.0048 (1) -0.0021 (4) -0.0018 (3) 0.0011 (4) O3 0.0031 (3) 0.0039 (4) 0.0040 (2) 0.0001 (4) 0.0007 (4) 0.0013 (2) O3a 0.0044 (3) 0.0039 (4) 0.0037 (2) 0.0002 (4) -0.0004 (4) -0.0009 (2) O4 0.0044 (3) 0.0027 (4) 0.0045 (2) 0.0021 (4) 0.0028 (4) 0.0001 (2) O4a 0.0053 (4) 0.0045 (4) 0.0046 (2) 0.0000 (5) -0.0018 (4) -0.0012 (2) O5 0.0128 (4) 0.0072 (4) 0.0051 (2) -0.0003 (4) -0.0030 (5) 0.0006 (3) Anisotropic thermal parameters with standard deviations in parentheses, for lawsonite at 155 K. ----------------------------------------------------------------------------------------------------------- Atom U11 U22 U33 U12 U13 U23 ----------------------------------------------------------------------------------------------------------- Ca 0.00513 (6) 0.0063 (1) 0.00415 (6) 0 0 0.00002 (7) Al 0.0025 (2) 0.0026 (2) 0.0025 (1) -0.0002 (1) -0.00008 (7) -0.00028 (9) Ala 0.0027 (2) 0.0032 (2) 0.0027 (1) -0.0004 (1) -0.00025 (7) 0.00019 (9) Si 0.0029 (1) 0.0034 (2) 0.00255 (9) 0 0 0.00006 (8) Sia 0.0034 (1) 0.0033 (2) 0.00248 (9) 0 0 -0.00004 (8) O1 0.0083 (2) 0.0053 (3) 0.0022 (2) 0 0 -0.0002 (3) O2 0.0056 (2) 0.0062 (3) 0.0052 (2) -0.0019 (2) 0.0013 (1) -0.0014 (2) O2a 0.0034 (2) 0.0051 (3) 0.0044 (2) -0.0009 (2) -0.0003 (1) 0.0009 (2) O3 0.0041 (3) 0.0046 (4) 0.0041 (2) 0 0 0.0009 (2) O3a 0.0040 (3) 0.0044 (4) 0.0041 (2) 0 0 -0.0013 (2) O4 0.0049 (3) 0.0036 (4) 0.0047 (2) 0 0 0.0000 (2) O4a 0.0059 (3) 0.0049 (5) 0.0057 (2) 0 0 -0.0016 (2) O5 0.0199 (3) 0.0086 (4) 0.0055 (2) 0 0 0.0008 (3) Anisotropic thermal parameters with standard deviations in parentheses, for lawsonite at 233 K. ----------------------------------------------------------------------------------------------------------- Atom U11 U22 U33 U12 U13 U23 ----------------------------------------------------------------------------------------------------------- Ca 0.00667 (7) 0.0085 (1) 0.00584 (7) 0 0 -0.0001 (1) Al 0.0033 (3) 0.0036 (2) 0.0033 (1) -0.0002 (2) -0.0003 (1) -0.0004 (1) Ala 0.0029 (3) 0.0038 (2) 0.0040 (1) -0.0004 (2) -0.0003 (1) 0.0002 (1) Si 0.0035 (2) 0.0039 (2) 0.0033 (1) 0 0 0.0000 (1) Sia 0.0042 (2) 0.0039 (2) 0.0033 (1) 0 0 -0.0002 (1) O1 0.0103 (2) 0.0059 (4) 0.0033 (2) 0 0 0.0006 (4) O2 0.0059 (4) 0.0074 (4) 0.0066 (2) -0.0024 (3) 0.0014 (2) -0.0022 (2) O2a 0.0047 (4) 0.0066 (4) 0.0057 (2) -0.0014 (3) -0.0005 (2) 0.0013 (2) O3 0.0051 (6) 0.0046 (6) 0.0051 (3) 0 0 0.0012 (3) O3a 0.0047 (5) 0.0056 (6) 0.0056 (3) 0 0 -0.0016 (3) O4 0.0052 (5) 0.0050 (6) 0.0067 (3) 0 0 0.0007 (3) O4a 0.0065 (5) 0.0060 (7) 0.0092 (3) 0 0 -0.0026 (3) O5 0.0266 (4) 0.0111 (5) 0.0075 (3) 0 0 0.0003 (5) Anisotropic thermal parameters with standard deviations in parentheses, for lawsonite at 295 K. ----------------------------------------------------------------------------------------------------------- Atom U11 U22 U33 U12 U13 U23 ----------------------------------------------------------------------------------------------------------- Ca 0.00843 (9) 0.0108 (2) 0.00713 (8) 0 0 0 Al 0.00409 (9) 0.0045 (1) 0.00440 (9) -0.00029 (6) 0.00010 (6) -0.00030 (6) Si 0.00487 (8) 0.0045 (1) 0.00388 (8) 0 0 0 O1 0.0131 (3) 0.0077 (4) 0.0037 (3) 0 0 0 O2 0.0066 (1) 0.0082 (2) 0.0073 (1) -0.0023 (1) 0.0013 (1) -0.0021 (1) O3 0.0060 (2) 0.0056 (3) 0.0062 (2) 0 0 0.0014 (2) O4 0.0071 (2) 0.0060 (3) 0.0114 (2) 0 0 0.0026 (2) O5 0.0364 (6) 0.0142 (6) 0.0086 (3) 0 0 0 Anisotropic thermal parameters with standard deviations in parentheses, for lawsonite at 410 K. ----------------------------------------------------------------------------------------------------------- Atom U11 U22 U33 U12 U13 U23 ----------------------------------------------------------------------------------------------------------- Ca 0.00981 (8) 0.0136 (2) 0.00948 (9) 0 0 0 Al 0.00461 (9) 0.0058 (1) 0.00568 (9) -0.00029 (6) 0.00008 (6) -0.00043 (6) Si 0.00534 (8) 0.0053 (1) 0.00487 (8) 0 0 0 O1 0.0151 (3) 0.0095 (4) 0.0044 (3) 0 0 0 O2 0.0073 (1) 0.0097 (2) 0.0090 (1) -0.0026 (1) 0.0014 (1) -0.0025 (1) O3 0.0070 (2) 0.0065 (3) 0.0078 (2) 0 0 0.0022 (2) O4 0.0079 (2) 0.0071 (3) 0.0127 (2) 0 0 0.0027 (2) O5 0.0436 (7) 0.0177 (6) 0.0113 (4) 0 0 0 Anisotropic thermal parameters with standard deviations in parentheses, for lawsonite at 500 K. ----------------------------------------------------------------------------------------------------------- Atom U11 U22 U33 U12 U13 U23 ----------------------------------------------------------------------------------------------------------- Ca 0.0141 (1) 0.0185 (2) 0.0121 (1) 0 0 0 Al 0.0067 (1) 0.0077 (2) 0.0072 (1) -0.00026 (7) 0.00000 (7) -0.00065 (7) Si 0.00753 (9) 0.0065 (2) 0.00590 (9) 0 0 0 O1 0.0199 (4) 0.0122 (5) 0.0057 (3) 0 0 0 O2 0.0097 (2) 0.0119 (2) 0.0112 (2) -0.0031 (1) 0.0016 (1) -0.0031 (1) O3 0.0096 (2) 0.0085 (3) 0.0100 (2) 0 0 0.0027 (2) O4 0.0107 (2) 0.0091 (3) 0.0145 (2) 0 0 0.0030 (2) O5 0.0556 (9) 0.0244 (8) 0.0140 (4) 0 0 0