American Mineralogist Crystal Structure Database

3 matching records for this search.

Krotite
 
Ma C, Kampf A R, Connolly H C, Beckett J R, Rossman G R, Sweeney Smith S A,
Schrader D L
 
American Mineralogist 96 (2011) 709-715
Krotite, CaAl2O4, a new refractory mineral from the NWA 1934 meteorite
Locality: NWA 1934 CV3 carbonaceous chondrite
_database_code_amcsd 0020662
8.6996 8.0994 15.2170 90 90.188 90 P2_1/n
atom      x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .23931 .03429 .08926 .01258  .0130  .0129  .0119  .0014  .0022  .0009
Ca2  .26876 .47015 .07086 .01383  .0127  .0146  .0141  .0017 -.0003  .0006
Ca3  .73966 .52887 .24701 .01803  .0166  .0176  .0198 -.0003 -.0007  .0004
Al1  .42372 .32738 .23832  .0113  .0110  .0122  .0108 -.0001  .0010 -.0005
Al2  .41960 .72376 .23313  .0112  .0102  .0129  .0105  .0000  .0011  .0008
Al3  .59857 .82885 .07786  .0112  .0102  .0127  .0107  .0007  .0005 -.0002
Al4  .61194 .21941 .08071  .0112  .0107  .0126  .0105 -.0005  .0007 -.0001
Al5  .93519 .72697 .09133  .0111  .0104  .0127  .0101 -.0005  .0005  .0003
Al6  .93934 .33446 .09220  .0112  .0103  .0124  .0110  .0008  .0008  .0002
O1    .0764  .2398 .02364  .0146  .0147  .0144  .0147  .0004  .0007  .0011
O2    .0158  .5323 .11035  .0153  .0147  .0146  .0166  .0008 -.0026 -.0007
O3    .0541  .8643 .14910  .0151  .0184  .0143  .0127 -.0034  .0003  .0007
O4    .2478  .2451 .20288  .0148  .0130  .0184  .0131 -.0012  .0015 -.0034
O5    .4360  .2590 .02679  .0147  .0131  .0172  .0139  .0019  .0003 -.0007
O6    .4315  .8532 .14078  .0147  .0129  .0159  .0154  .0033  .0038  .0031
O7    .4344  .5242 .18865  .0162  .0205  .0155  .0126 -.0010  .0004  .0008
O8    .5843  .2263 .19545  .0152  .0131  .0192  .0132  .0037  .0003  .0006
O9    .6782  .0226 .05493  .0165  .0153  .0163  .0179  .0002  .0043  .0003
O10   .7555  .3562 .04659  .0155  .0147  .0155  .0164 -.0004 -.0009  .0023
O11   .7469  .7258 .13366  .0165  .0142  .0209  .0145  .0016  .0012  .0041
O12   .9209  .2454 .19657  .0158  .0126  .0210  .0138 -.0026  .0012  .0013
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Krotite
 
Kahlenberg V
 
European Journal of Mineralogy 13 (2001) 403-410
On the Al/Fe substitution in iron doped monocalcium
aluminate - the crystal structure of CaAl1.8Fe0.2O4
Locality: synthetic
_database_code_amcsd 0006865
8.758 8.112 15.311 90 90.21 90 P2_1/n
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .2401 .0352 .0891      .0113  .0120  .0093  .0128  .0006  .0042  .0015
Ca2  .2681 .4697 .0716      .0137  .0122  .0134  .0155  .0019 -.0011  .0012
Ca3  .7396 .5282 .2470      .0187  .0168  .0183  .0212  .0003  .0003 -.0010
AlT1 .4236 .3270 .2384 .926 .0078  .0079  .0088  .0067 -.0013  .0002 -.0005
FeT1 .4236 .3270 .2384 .074 .0078  .0079  .0088  .0067 -.0013  .0002 -.0005
AlT2 .4197 .7261 .2332 .904 .0084  .0068  .0111  .0075  .0006  .0016  .0006
FeT2 .4197 .7261 .2332 .096 .0084  .0068  .0111  .0075  .0006  .0016  .0006
AlT3 .5983 .8290 .0781 .898 .0076  .0077  .0080  .0073  .0015  .0013  .0001
FeT3 .5983 .8290 .0781 .102 .0076  .0077  .0080  .0073  .0015  .0013  .0001
AlT4 .6120 .2222 .0809 .911 .0090  .0070  .0126  .0077 -.0008  .0014 -.0010
FeT4 .6120 .2222 .0809 .089 .0090  .0070  .0126  .0077 -.0008  .0014 -.0010
AlT5 .9358 .7294 .0915 .887 .0075  .0057  .0107  .0061  .0007  .0009  .0002
FeT5 .9358 .7294 .0915 .113 .0075  .0057  .0107  .0061  .0007  .0009  .0002
AlT6 .9388 .3344 .0922 .924 .0083  .0077  .0086  .0088  .0010  .0015  .0006
FeT6 .9388 .3344 .0922 .076 .0083  .0077  .0086  .0088  .0010  .0015  .0006
O1   .0775 .2396 .0240      .0121  .0125  .0131  .0109  .0020  .0042  .0017
O2   .0177 .5312 .1114      .0169  .0186  .0141  .0181 -.0006 -.0022  .0004
O3   .0550 .8667 .1487      .0161  .0176  .0173  .0136 -.0049  .0008 -.0001
O4   .2476 .2447 .2025      .0141  .0102  .0165  .0156  .0011  .0013 -.0001
O5   .4339 .2588 .0274      .0139  .0126  .0149  .0143  .0028  .0011 -.0023
O6   .4305 .8555 .1406      .0155  .0160  .0165  .0154  .0034  .0033  .0041
O7   .4341 .5249 .1878      .0182  .0239  .0159  .0148 -.0008  .0014 -.0002
O8   .5847 .2270 .1958      .0168  .0134  .0256  .0112  .0058  .0030  .0013
O9   .6795 .0234 .0542      .0168  .0150  .0140  .0214  .0008  .0068 -.0014
O10  .7552 .3598 .0465      .0169  .0188  .0126  .0194 -.0013  .0019  .0030
O11  .7462 .7276 .1349      .0158  .0131  .0209  .0136  .0022  .0015  .0030
O12  .9193 .2465 .1972      .0154  .0116  .0238  .0108 -.0004 -.0010  .0036
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View JMOL 3-D Structure (permalink)
 
Krotite
 
Horkner W, Muller-Buschbaum H
 
Journal of Inorganic and Nuclear Chemistry 38 (1976) 983-984
Zur kristallstruktur von CaAl2O4
Note: beryllonite structure
Locality: synthetic
_database_code_amcsd 0017810
8.700 8.092 15.191 90 90.17 90 P2_1/n
atom     x     y     z Biso
Ca1  .2388 .0343 .0893  .50
Ca2  .2686 .4702 .0709  .62
Ca3  .7396 .5286 .2470  .94
Al1  .4241 .3268 .2385  .48
Al2  .4192 .7244 .2329  .44
Al3  .5987 .8289 .0781  .39
Al4  .6126 .2193 .0806  .52
Al5  .9352 .7276 .0917  .43
Al6  .9400 .3341 .0921  .55
O1    .077  .240  .023  .39
O2    .016  .532  .111  .56
O3    .054  .863  .149  .51
O4    .246  .246  .204  .29
O5    .436  .260  .027  .49
O6    .430  .853  .141  .52
O7    .433  .524  .189  .67
O8    .583  .227  .195  .48
O9    .679  .024  .055  .39
O10   .756  .355  .047  .33
O11   .748  .727  .134  .59
O12   .922  .245  .197  .30
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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