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Melanophlogite |
 |
Nakagawa T, Kihara K, Harada K |
 |
American Mineralogist 86 (2001) 1506-1512 |
|
The crystal structure of low melanophlogite |
|
_database_code_amcsd 0002748 |
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26.818 26.818 13.365 90 90 90 *P4_2/nbc |
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0 0 .25 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si1 .19275 .00847 .30894 1.16 .00036 .00046 .00161 -.00006 .00008 .00006 |
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Si2 .30728 .00588 .31027 1.12 .00034 .00041 .00166 .00002 -.00003 .00004 |
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Si3 .09507 .05733 -.00311 1.20 .00036 .00042 .00192 .00003 -.00005 -.00003 |
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Si4 .40568 .05722 -.00631 1.20 .00038 .00040 .00192 .00003 -.00002 -.00001 |
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Si5 .25299 .15934 .09941 1.05 .00039 .00036 .00137 -.00001 -.00005 -.00003 |
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Si6 .24701 .15235 .87135 1.07 .00047 .00031 .00135 .00003 -.00004 -.00004 |
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Si7 .16017 .09715 .17183 1.14 .00038 .00043 .00155 -.00005 .00008 .00003 |
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Si8 .15674 .08642 .80804 1.16 .00047 .00036 .00153 -.00002 -.00007 -.00001 |
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Si9 .34199 .09456 .17469 1.07 .00037 .00038 .00146 .00003 -.00005 .00001 |
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Si10 .34046 .08852 .81046 1.13 .00038 .00039 .00163 .00000 .00005 -.00009 |
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Si11 .12470 0 1/2 .95 .00024 .00038 .00150 0 0 -.00002 |
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Si12 .37501 0 1/2 1.07 .00025 .00045 .00169 0 0 -.00005 |
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Si13 .25162 .24838 .25 .95 .00038 .00038 .00090 -.00003 -.00004 -.00004 |
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O1 .0381 .1801 .2594 3.70 .00106 .00131 .0060 .00050 -.0012 -.0001 |
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O2 .0590 .1833 .7485 3.28 .00100 .00132 .0044 .00005 .0009 -.0008 |
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O3 .0702 .1163 .3889 3.14 .00158 .00101 .0027 -.00039 .00048 .00047 |
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O4 .0676 .1362 .5800 2.65 .00106 .00072 .0039 .00015 -.00081 -.00078 |
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O5 .1171 .1997 .3616 3.38 .00124 .00136 .0037 -.00080 .00000 -.00058 |
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O6 .1329 .2031 .6322 3.26 .00126 .00090 .0050 -.00054 .00035 .00056 |
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O7 .3175 .0499 .2331 3.67 .00113 .00138 .0053 -.00032 .0001 .0017 |
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O8 .3197 .0464 .7393 3.58 .00151 .00101 .0049 -.00027 -.0006 -.0011 |
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O9 .3816 .0735 .0976 3.14 .00109 .00132 .0035 .00040 .00080 -.00031 |
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O10 .3667 .0638 .9050 2.94 .00091 .00114 .0041 -.00007 -.00103 .00052 |
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O11 .2995 .1234 .1151 2.78 .00100 .00098 .0037 .00048 -.00064 .00003 |
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O12 .2957 .1220 .8472 4.28 .00143 .00189 .0046 .00109 .0003 -.0006 |
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O13 .1590 .0093 .4056 3.29 .00085 .00172 .0035 -.00017 .00105 .0001 |
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O14 .3407 .0142 .4069 2.60 .00080 .00110 .0033 .00024 -.00093 -.00026 |
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O15 .0469 .0903 .0196 2.81 .00066 .00094 .0054 .00043 .00003 .00019 |
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O16 .4538 .0906 -.0285 2.29 .00072 .00073 .0037 -.00033 .00005 -.00023 |
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O17 .2604 .2094 .1619 2.12 .00102 .00071 .0019 -.00005 .00013 -.00051 |
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O18 .2412 .1970 .7945 2.74 .00172 .00054 .0024 -.00008 -.00028 .00026 |
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O19 .0791 0 0 2.14 .0009 .00036 .0039 0 0 .00004 |
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O20 .4225 0 0 1.92 .00074 .00038 .0036 0 0 .00002 |
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O21 .2499 .1737 -.0170 1.76 .00085 .00068 .0012 .00008 -.00021 -.00009 |
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O22 -.0068 .2501 .1575 2.20 .00105 .00035 .0036 -.00003 .00009 .00003 |
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O23 .1185 .1305 .2241 3.21 .00111 .00140 .0034 .00035 .00067 -.00049 |
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O24 .3687 .1313 .25 3.55 .00127 .00127 .0047 -.00015 -.0010 -.0010 |
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O25 .1208 .3792 .25 4.17 .00155 .00155 .0050 -.00079 .0008 .0008 |
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MgG1 0 0 .25 37.7 .015 .015 .035 0 0 0 |
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MgG2 0 1/2 .25 41.6 .018 .018 .030 .0019 0 0 |
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MgG3 .2503 .1243 .5117 30.7 .0128 .0068 .050 -.0001 .0022 -.0009 |
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CG4 .2506 0 0 6.1 .0024 .0024 .0067 0 0 -.0000 |
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View JMOL 3-D Structure
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Zincite |
|
Kihara K, Donnay G |
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The Canadian Mineralogist 23 (1985) 647-654 |
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Anharmonic thermal vibrations in ZnO |
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Model: 2-c, at T = 293 K |
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_database_code_amcsd 0005203 |
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3.2494 3.2494 5.2038 90 90 120 P6_3mc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 1/3 2/3 0 .0182 .0182 .0054 .0091 0 0 |
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O 1/3 2/3 .3821 .0181 .0181 .0054 .00905 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Zincite |
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Kihara K, Donnay G |
|
The Canadian Mineralogist 23 (1985) 647-654 |
|
Anharmonic thermal vibrations in ZnO |
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Model: 2-c, at T = 473 K |
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_database_code_amcsd 0005204 |
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3.2533 3.2533 5.2073 90 90 120 P6_3mc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 1/3 2/3 0 .0280 .0280 .0083 .0140 0 0 |
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O 1/3 2/3 .3820 .0261 .0261 .0076 .01305 0 0 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Zincite |
|
Kihara K, Donnay G |
|
The Canadian Mineralogist 23 (1985) 647-654 |
|
Anharmonic thermal vibrations in ZnO |
|
Model: 3-c, at T = 293 K |
|
_database_code_amcsd 0005205 |
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3.2494 3.2494 5.2038 90 90 120 P6_3mc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 1/3 2/3 0 .0183 .0183 .0054 .00915 0 0 |
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O 1/3 2/3 .3830 .0182 .0182 .0054 .0091 0 0 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Zincite |
|
Kihara K, Donnay G |
|
The Canadian Mineralogist 23 (1985) 647-654 |
|
Anharmonic thermal vibrations in ZnO |
|
Model: 3-c, at T = 473 K |
|
_database_code_amcsd 0005206 |
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3.2533 3.2533 5.2073 90 90 120 P6_3mc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 1/3 2/3 0 .0278 .0278 .0082 .0139 0 0 |
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O 1/3 2/3 .3778 .0259 .0259 .0074 .01295 0 0 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Quartz |
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Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
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An X-ray study of the temperature dependence of the quartz structure |
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Sample: at T = 298 K |
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_database_code_amcsd 0006362 |
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4.9137 4.9137 5.4047 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4697 0 0 .0080 .0061 .0045 .00305 -.00015 -.0003 |
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O .4133 .2672 .1188 .0179 .0130 .0085 .0102 -.0026 -.0041 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 398 K |
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_database_code_amcsd 0006363 |
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4.9209 4.9209 5.4091 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4709 0 0 .0105 .0081 .0057 .00405 -.0001 -.0002 |
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O .4138 .2654 .1206 .0232 .0175 .0109 .0134 -.0032 -.0054 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 498 K |
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_database_code_amcsd 0006364 |
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4.9297 4.9297 5.4151 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4723 0 0 .0124 .0098 .0067 .0049 -.00015 -.0003 |
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O .4141 .2630 .1224 .0282 .0208 .0131 .0162 -.0039 -.0068 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 597 K |
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_database_code_amcsd 0006365 |
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4.9384 4.9384 5.4213 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4740 0 0 .0148 .0117 .0082 .00585 -.00005 -.0001 |
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O .4149 .2600 .1246 .0334 .0260 .0162 .0195 -.0043 -.0086 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 697 K |
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_database_code_amcsd 0006366 |
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4.9509 4.9509 5.4285 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4764 0 0 .0176 .0135 .0095 .00675 -.00005 -.0001 |
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O .4157 .2555 .1281 .0394 .0316 .0196 .0228 -.0050 -.0113 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 773 K |
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_database_code_amcsd 0006367 |
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4.9628 4.9628 5.4360 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4791 0 0 .0198 .0152 .0107 .0076 -.0001 -.0002 |
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O .4159 .2503 .1321 .0451 .0364 .0223 .0262 -.0051 -.0133 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
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Sample: at T = 813 K |
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_database_code_amcsd 0006368 |
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4.9728 4.9728 5.4425 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4816 0 0 .0219 .0172 .0118 .0086 .0002 .0004 |
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O .4173 .2474 .1363 .0487 .0417 .0262 .0286 -.0048 -.0150 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 838 K |
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_database_code_amcsd 0006369 |
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4.9841 4.9841 5.4500 90 90 120 *P3_221 |
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0 0 .6666666666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .4855 0 0 .0237 .0192 .0123 .0096 -.00015 -.0003 |
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O .4174 .2397 .1422 .0515 .0481 .0302 .0312 -.0048 -.0182 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 848 K |
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_database_code_amcsd 0006370 |
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4.9965 4.9965 5.4570 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0279 .0212 .0132 .0106 0 0 |
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O .4152 .2076 1/6 .0521 .0576 .0388 .02605 0 -.0269 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 854 K |
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_database_code_amcsd 0006371 |
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4.9968 4.9968 5.4576 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0278 .0214 .0131 .0107 0 0 |
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O .4157 .20785 1/6 .0533 .0577 .0383 .02665 0 -.0261 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 859 K |
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_database_code_amcsd 0006372 |
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4.9973 4.9973 5.4572 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0279 .0218 .0133 .0109 0 0 |
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O .4153 .20765 1/6 .0529 .0572 .0382 .02645 0 -.0258 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 869 K |
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_database_code_amcsd 0006373 |
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4.9971 4.9971 5.4574 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0278 .0218 .0132 .0109 0 0 |
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O .4155 .20775 1/6 .0537 .0577 .0387 .02685 0 -.0263 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 891 K |
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_database_code_amcsd 0006374 |
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4.9972 4.9972 5.4569 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0279 .0222 .0135 .0111 0 0 |
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O .4155 .20775 1/6 .0554 .0578 .0388 .0277 0 -.0259 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 920 K |
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_database_code_amcsd 0006375 |
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4.9972 4.9972 5.4571 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .5 0 0 .0285 .0222 .0138 .0111 0 0 |
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O .4149 .20745 1/6 .056 .0579 .0386 .028 0 -.0252 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 972 K |
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_database_code_amcsd 0006376 |
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4.9977 4.9977 5.4564 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0278 .0218 .0138 .0109 0 0 |
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O .4159 .20795 1/6 .0581 .0571 .0394 .02905 0 -.0254 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
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Sample: at T = 1012 K |
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_database_code_amcsd 0006377 |
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4.9964 4.9964 5.4543 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0296 .0231 .0145 .01155 0 0 |
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O .415 .2075 1/6 .0618 .0595 .0401 .0309 0 -.0249 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quartz |
|
Kihara K |
| |
European Journal of Mineralogy 2 (1990) 63-77 |
|
An X-ray study of the temperature dependence of the quartz structure |
|
Sample: at T = 1078 K |
|
_database_code_amcsd 0006378 |
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4.9965 4.9965 5.4546 90 90 120 P6_222 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si .5 0 0 .0307 .0239 .0147 .01195 0 0 |
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O .4157 .20785 1/6 .0635 .0604 .0405 .03175 0 -.0256 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
|
Berlinite |
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Muraoka Y, Kihara K |
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Physics and Chemistry of Minerals 24 (1997) 243-253 |
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The temperature dependence of the crystal structure of berlinite, |
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a quartz-type form of AlPO4 |
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Sample: T = 25 C |
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_database_code_amcsd 0007986 |
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4.9438 4.9438 10.9498 90 90 120 *P3_221 |
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0 0 .333333333333333 |
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atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al .46646 0 1/3 .0079 .00939 .00740 .00124 .00370 .000045 .00009 |
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P .46690 0 5/6 .0079 .00960 .00704 .00121 .00352 .00007 .00014 |
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O1 .41637 .29187 .26921 .0145 .02135 .01449 .00221 .01175 .00132 .00194 |
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O2 .41549 .25741 .78285 .0143 .02046 .01395 .00242 .01175 .00188 .00188 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
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Sample: T = 92 C |
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_database_code_amcsd 0007987 |
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4.949 4.949 10.955 90 90 120 *P3_221 |
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0 0 .333333333333333 |
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atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .46723 0 1/3 .0095 .01146 .00862 .00145 .00431 .00006 .00012 |
|
P .46778 0 5/6 .0095 .01163 .00839 .00147 .004195 .000075 .00015 |
|
O1 .41642 .28996 .26852 .0177 .02584 .01841 .00266 .01441 .00165 .00248 |
|
O2 .41583 .25543 .78216 .0175 .02519 .01730 .00295 .01455 .00225 .00282 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 183 C |
|
_database_code_amcsd 0007988 |
|
4.9580 4.9580 10.967 90 90 120 *P3_221 |
|
0 0 .333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .46847 0 1/3 .0117 .01406 .01066 .00177 .00533 .00009 .00018 |
|
P .46921 0 5/6 .0117 .01421 .01020 .00183 .0051 .000085 .00017 |
|
O1 .41669 .28767 .26786 .0221 .03233 .02248 .00334 .01788 .00190 .00324 |
|
O2 .41639 .25352 .78127 .0221 .03207 .02194 .00367 .01860 .00289 .00374 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 275 C |
|
_database_code_amcsd 0007989 |
|
4.9688 4.9688 10.979 90 90 120 *P3_221 |
|
0 0 .333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .46968 0 1/3 .0136 .01659 .01203 .00206 .006015 .00005 .00010 |
|
P .47062 0 5/6 .0139 .01670 .01189 .00218 .005945 .000105 .00021 |
|
O1 .41512 .28383 .26684 .0265 .03821 .02724 .00410 .02190 .00221 .00389 |
|
O2 .41522 .24967 .78012 .0263 .03776 .02572 .00438 .02170 .00348 .00466 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 366 C |
|
_database_code_amcsd 0007990 |
|
4.9799 4.9799 10.992 90 90 120 *P3_221 |
|
0 0 .3333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .47197 0 1/3 .0157 .01895 .01376 .00239 .00688 .00006 .00012 |
|
P .47297 0 5/6 .0160 .01904 .01352 .00252 .00676 .00011 .00022 |
|
O1 .41817 .28207 .26579 .0319 .04522 .03167 .00491 .02458 .00203 .00488 |
|
O2 .41883 .24777 .77907 .0318 .04451 .03122 .00535 .02597 .00394 .00600 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 458 C |
|
_database_code_amcsd 0007991 |
|
4.9939 4.9939 11.010 90 90 120 *P3_221 |
|
0 0 .333333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .47471 0 1/3 .0184 .0222 .01606 .00276 .00803 .00004 .00008 |
|
P .47573 0 5/6 .0189 .02253 .01591 .00295.007955 .00011 .00022 |
|
O1 .41851 .27687 .26408 .0383 .05164 .03905 .00597 .02895 .00224 .00644 |
|
O2 .41907 .24246 .77708 .0384 .05162 .03937 .00657 .03172 .00493 .00791 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 486 C |
|
_database_code_amcsd 0007992 |
|
5.000 5.000 11.016 90 90 120 *P3_221 |
|
0 0 .33333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .47594 0 1/3 .0193 .02345 .01668 .00286 .00834 .00000 .00000 |
|
P .47691 0 5/6 .0199 .02377 .01678 .00309 .00839 .000095 .00019 |
|
O1 .41835 .27419 .26318 .0407 .05277 .04235 .00646 .03009 .00240 .00737 |
|
O2 .41923 .23986 .77613 .0408 .05393 .04190 .00712 .03363 .00492 .00875 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 523 C |
|
_database_code_amcsd 0007993 |
|
5.0017 5.0017 11.019 90 90 120 *P3_221 |
|
0 0 .33333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .47715 0 1/3 .0209 .02437 .01962 .00314 .00981 .000095 .00019 |
|
P .47804 0 5/6 .0213 .02503 .01792 .00339 .00896 .000115 .00023 |
|
O1 .41882 .27346 .26235 .0430 .05880 .04381 .00657 .03277 .00189 .00725 |
|
O2 .42018 .23894 .77500 .0422 .05362 .04411 .00718 .03264 .00442 .00915 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 568 C |
|
_database_code_amcsd 0007994 |
|
5.017 5.017 11.038 90 90 120 *P3_221 |
|
0 0 .33333333333333333333 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .48087 0 1/3 .0233 .02728 .02229 .00336 .011145 .00018 .00036 |
|
P .48222 0 5/6 .0240 .02772 .02031 .00384 .010155 .00019 .00038 |
|
O1 .41927 .26538 .25905 .050 .06295 .05092 .00797 .03577 .00084 .00982 |
|
O2 .42049 .23108 .77164 .051 .06013 .05625 .00846 .03766 .00552 .01193 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 585 C |
|
_database_code_amcsd 0007995 |
|
5.0387 5.0387 11.061 90 90 120 *P6_222 |
|
0 0 .166666666666666666 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .5 0 1/3 .028 .03447 .02626 .00384 .01313 0 0 |
|
P .5 0 5/6 .029 .03508 .02586 .00405 .01293 0 0 |
|
O .41988 .22792 .24394 .067 .06771 .07003 .01110 .03440 -.00300 .01494 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 589 C |
|
_database_code_amcsd 0007996 |
|
5.040 5.040 11.063 90 90 120 *P6_222 |
|
0 0 .166666666666666666 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .5 0 1/3 .029 .03459 .02754 .00393 .01377 0 0 |
|
P .5 0 5/6 .029 .03469 .03469 .00412 .017345 0 0 |
|
O .42006 .22842 .24423 .069 .06899 .07077 .01135 .03490 -.00309 .01506 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 598 C |
|
_database_code_amcsd 0007997 |
|
5.040 5.040 11.061 90 90 120 *P6_222 |
|
0 0 .166666666666666666 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .5 0 1/3 .029 .03529 .02830 .00380 .01415 0 0 |
|
P .5 0 5/6 .029 .03420 .02573 .00424 .012865 0 0 |
|
O .41998 .22798 .24406 .068 .06918 .07131 .01122 .03530 -.00364 .01476 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 612 C |
|
_database_code_amcsd 0007998 |
|
5.0401 5.0401 11.063 90 90 120 *P6_222 |
|
0 0 .166666666666666666 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .5 0 1/3 .030 .03636 .02562 .00406 .01281 0 0 |
|
P .5 0 5/6 .030 .03432 .02919 .00427 .014595 0 0 |
|
O .42024 .22883 .24458 .068 .06989 .07179 .01139 .03676 -.00280 .01488 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Berlinite |
|
Muraoka Y, Kihara K |
| |
Physics and Chemistry of Minerals 24 (1997) 243-253 |
|
The temperature dependence of the crystal structure of berlinite, |
|
a quartz-type form of AlPO4 |
|
Sample: T = 631 C |
|
_database_code_amcsd 0007999 |
|
5.0402 5.0402 11.063 90 90 120 *P6_222 |
|
0 0 .166666666666666666 |
|
atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al .5 0 1/3 .030 .03665 .02542 .00404 .01271 0 0 |
|
P .5 0 5/6 .030 .03344 .02965 .00434 .014825 0 0 |
|
O .42005 .22856 .24429 .069 .07049 .06994 .01149 .03572 -.00269 .01519 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pilsenite |
|
Yamana K, Kihara K, Matsumoto T |
 |
Acta Crystallographica B35 (1979) 147-149 |
|
Bismuth tellurides: BiTe and Bi4Te3 |
|
Locality: synthetic |
|
Note: anisoB's from ICSD |
|
_database_code_amcsd 0009659 |
|
4.451 4.451 41.888 90 90 120 R-3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Bi1 2/3 1/3 .0505 .0322 .0322 .0001 .0161 0 0 |
|
Bi2 0 0 .1460 .0190 .0190 .0003 .0095 0 0 |
|
Te1 0 0 0 .010 .010 .0007 .0050 0 0 |
|
Te2 1/3 2/3 .0927 .0401 .0401 .0003 .0201 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tsumoite |
|
Yamana K, Kihara K, Matsumoto T |
|
Acta Crystallographica B35 (1979) 147-149 |
|
Bismuth tellurides: BiTe and Bi4Te3 |
|
Locality: synthetic |
|
Note: anisoB's from ICSD |
|
_database_code_amcsd 0009660 |
|
4.423 4.423 24.002 90 90 120 P-3m1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Bi1 0 0 .1242 .0235 .0235 .0004 .0118 0 0 |
|
Bi2 1/3 2/3 .2908 .0253 .0253 .0005 .0127 0 0 |
|
Bi3 2/3 1/3 .4575 .0190 .0190 .0014 .0095 0 0 |
|
Te1 1/3 2/3 .0552 .0187 .0187 .0002 .0094 0 0 |
|
Te2 2/3 1/3 .2149 .0263 .0263 .0012 .0118 0 0 |
|
Te3 0 0 .3687 .0178 .0178 .0017 .0089 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tridymite |
|
Hirose T, Kihara K, Okuno M, Fujinami S, Shinoda K |
|
Journal of Mineralogical and Petrological Sciences 100 (2005) 55-69 |
|
X-ray, DTA and Raman studies of monoclinic tridymite and its higher |
|
temperature orthorhombic modification with varying temperature. |
|
Locality: synthetic |
|
Note: T = 298 K |
|
_database_code_amcsd 0013132 |
|
25.878 5.001 18.526 90 117.69 90 Aa |
|
atom x y z |
|
Si1 -.0179 .6982 .0314 |
|
Si2 .0108 .1979 -.0393 |
|
Si3 .1468 .2112 .0469 |
|
Si4 .1812 .7129 -.0143 |
|
Si5 .3091 .7074 .0111 |
|
Si6 .3478 .2106 -.0452 |
|
Si7 .0416 .7963 .2188 |
|
Si8 .1158 .2972 .2989 |
|
Si9 .2057 .3101 .2338 |
|
Si10 .2832 .8090 .2703 |
|
Si11 .3676 .6995 .2003 |
|
Si12 .4425 .1995 .2704 |
|
O1 -.0839 .751 .0131 |
|
O2 -.0011 .896 -.0216 |
|
O3 -.0129 .394 .0074 |
|
O4 .0781 .249 -.0109 |
|
O5 .1808 .413 .0176 |
|
O6 .1663 -.089 .0419 |
|
O7 .2437 .778 -.0081 |
|
O8 .3115 .410 -.0182 |
|
O9 .3287 -.091 -.0383 |
|
O10 .0240 .745 .1258 |
|
O11 .1603 .269 .1380 |
|
O12 .3518 .738 .1071 |
|
O13 -.0150 .750 .2307 |
|
O14 .0638 .098 .2417 |
|
O15 .0934 .597 .2763 |
|
O16 .1721 .251 .2861 |
|
O17 .2297 .613 .2507 |
|
O18 .2595 .111 .2609 |
|
O19 .3095 .757 .2090 |
|
O20 .3879 .398 .2279 |
|
O21 .4190 .901 .2557 |
|
O22 .1318 .242 .3923 |
|
O23 .3336 .766 .3613 |
|
O24 .4755 .252 .3652 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tridymite |
|
Hirose T, Kihara K, Okuno M, Fujinami S, Shinoda K |
|
Journal of Mineralogical and Petrological Sciences 100 (2005) 55-69 |
|
X-ray, DTA and Raman studies of monoclinic tridymite and its higher |
|
temperature orthorhombic modification with varying temperature. |
|
Locality: synthetic |
|
Note: T = 373 K |
|
_database_code_amcsd 0013133 |
|
25.919 5.004 18.540 90 117.72 90 Aa |
|
atom x y z |
|
Si1 -.0179 .7013 .0314 |
|
Si2 .0112 .2006 -.0383 |
|
Si3 .1469 .2121 .0459 |
|
Si4 .1814 .7132 -.0151 |
|
Si5 .3098 .7084 .0126 |
|
Si6 .3481 .2114 -.0444 |
|
Si7 .0420 .7942 .2193 |
|
Si8 .1163 .2950 .2978 |
|
Si9 .2061 .3077 .2329 |
|
Si10 .2836 .8056 .2712 |
|
Si11 .3687 .7012 .2016 |
|
Si12 .4437 .2010 .2715 |
|
O1 -.0838 .752 .0116 |
|
O2 -.0008 .903 -.0199 |
|
O3 -.0122 .398 .0072 |
|
O4 .0783 .249 -.0105 |
|
O5 .1800 .416 .0159 |
|
O6 .1657 -.088 .0399 |
|
O7 .2437 .774 -.0074 |
|
O8 .3125 .413 -.0167 |
|
O9 .3289 -.089 -.0365 |
|
O10 .0231 .745 .1249 |
|
O11 .1625 .267 .1378 |
|
O12 .3527 .738 .1087 |
|
O13 -.0133 .749 .2326 |
|
O14 .0651 .095 .2423 |
|
O15 .0939 .595 .2751 |
|
O16 .1723 .249 .2853 |
|
O17 .2304 .607 .2502 |
|
O18 .2595 .107 .2606 |
|
O19 .3114 .756 .2120 |
|
O20 .3902 .403 .2299 |
|
O21 .4197 .903 .2558 |
|
O22 .1338 .244 .3914 |
|
O23 .3339 .763 .3629 |
|
O24 .4769 .250 .3658 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tridymite |
|
Hirose T, Kihara K, Okuno M, Fujinami S, Shinoda K |
|
Journal of Mineralogical and Petrological Sciences 100 (2005) 55-69 |
|
X-ray, DTA and Raman studies of monoclinic tridymite and its higher |
|
temperature orthorhombic modification with varying temperature. |
|
Locality: synthetic |
|
Note: T = 413 K |
|
_database_code_amcsd 0013134 |
|
26.163 4.987 8.199 90 90 90 P2_12_12_1 |
|
atom x y z |
|
Si1 .1390 .6112 .6786 |
|
Si2 .1393 .4957 .3012 |
|
Si3 .0278 .6180 .8118 |
|
Si4 .0282 .5019 .1843 |
|
Si5 .1946 .1131 .8013 |
|
Si6 .1945 .9954 .1740 |
|
O1 .1935 .058 .986 |
|
O2 .1403 .565 .490 |
|
O3 .0299 .568 .001 |
|
O4 .0825 .563 .743 |
|
O5 .0823 .428 .241 |
|
O6 .2484 .914 .234 |
|
O7 .1762 .412 .765 |
|
O8 .1754 .253 .275 |
|
O9 .1564 .910 .715 |
|
O10 .1572 .754 .199 |
|
O11 -.0107 .418 .727 |
|
O12 -.0089 .251 .215 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cuspidine |
|
Saburi S, Kawahara A, Henmi C, Kusachi I, Kihara K |
| |
Mineralogical Journal 8 (1977) 286-298 |
|
The refinement of the crystal structure of cuspidine |
|
Locality: Fuka, Okayama Prefecture, Japan |
|
_database_code_amcsd 0018273 |
|
7.518 10.521 10.906 90 70.7 90 P2_1/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .16829 .13451 .42579 .01033 .00475 .00553 -.00030 -.00294 .00039 |
|
Ca2 .66185 .13010 .41391 .00949 .00477 .00589 .00003 -.00258 .00043 |
|
Ca3 .46733 .41443 .32002 .01003 .00440 .00676 -.00026 -.00369 .00041 |
|
Ca4 .96777 .40429 .30375 .00986 .00453 .00548 -.00012 -.00280 .00035 |
|
Si1 .27263 .19354 .13238 .00892 .00426 .00498 -.00007 -.00249 .00007 |
|
Si2 .84667 .19123 .12271 .00888 .00439 .00483 -.00006 -.00245 .00007 |
|
O1 .06242 .22547 .12172 .01068 .00534 .00804 -.00049 -.00417 .00069 |
|
O2 .28644 .04608 .16487 .01253 .00470 .01094 -.00033 -.00554 .00093 |
|
O3 .80102 .04458 .16033 .01227 .00497 .00903 -.00086 -.00475 .00108 |
|
O4 .26934 .27839 .25602 .01213 .00537 .00537 -.00057 -.00804 -.00024 |
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O5 .72076 .27914 .24001 .01191 .00589 .00550 .00084 -.00262 -.00039 |
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O6 .40842 .23932 .99294 .01173 .00597 .00522 -.00076 -.00236 -.00009 |
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O7 .85795 .23458 .97883 .01311 .00552 .00545 .00047 -.00374 -.00002 |
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F1 .57710 .49645 .10434 .01264 .00584 .00579 -.00029 -.00285 -.00002 |
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F2 .07023 .50358 .10352 .01157 .00474 .00551 -.00009 -.00301 .00020 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
