American Mineralogist Crystal Structure Database

9 matching records for this search.

Hydrogarnet
 
Schropfer L, Bartl H
 
European Journal of Mineralogy 5 (1993) 1133-1144
Oriented decomposition and reconstruction of hydrogarnet, Ca3.Al2.(OH)12
Sample: specimen C12A7H15, intermediate phase resulting from the
decomposition of hydrogarnet. Ca12Al14O33(H2O)15
_database_code_amcsd 0006504
12.374 12.374 12.374 90 90 90 Ia-3d
atom      x     y     z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca        0   1/4   1/8         .048   .048   .048      0   .000      0
Al1       0     0     0         .057   .057   .057   .000   .000   .000
Al2    -1/8     0   1/4    .5      .04   .045   .045   .000   .000   .000
O    -.0320 .0518 .1419 .6875   .065   .052   .062   .001  -.016  -.006
Wat  -.0320 .0518 .1419 .3125   .065   .052   .062   .001  -.016  -.006
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Hydrogarnet
 
Schropfer L, Bartl H
 
European Journal of Mineralogy 5 (1993) 1133-1144
Oriented decomposition and reconstruction of hydrogarnet, Ca3.Al2.(OH)12
Sample: specimen C12A5.7H20, dehydration product of hydrogarnet after 3 weeks.
_database_code_amcsd 0006505
12.458 12.458 12.458 90 90 90 Ia-3d
atom      x     y     z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca        0   1/4   1/8             .025   .025   .029   .004      0      0
Al1       0     0     0             .030   .030   .030      0      0      0
Al2    -1/8     0   1/4 .283        .012   .032   .032      0      0      0
O    -.0295 .0522 .1406             .031   .029   .034   .002  -.002   .001
H     -.082  .048  .166 .800  .04
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Strengite
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Taxer K, Bartl H
 
Crystal Research and Technology 39 (2004) 1080-1088
On the dimorphy between the variscite and clinovariscite group: refined
finestructural relationship of strengite and clinostrengite, Fe(PO4)*2H2O
Locality: Kreuzberg, Pleystein, Barvaria
Note: x(O3) corrected to match reported bond lengths
_database_code_amcsd 0012324
8.722 9.878 10.1187 90 90 90 Pbca
atom      x      y      z  Uiso
Fe   .15163 .32927 .13285  .006
P    .03169 .64545 .14834 .0052
O1    .0069  .2051  .2155 .0099
O2    .0158  .4908  .1488 .0088
O3    .3020  .1797  .1109 .0105
O4    .0809  .2938 -.0470 .0107
O5    .2652  .8891  .3126 .0116
O6    .3347  .4470  .0600 .0147
H1     .169   .907   .320   .04
H2     .357   .433  -.022   .04
H3     .285   .828   .370   .02
H4     .312   .532   .062   .04
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Phosphosiderite
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Taxer K, Bartl H
 
Crystal Research and Technology 39 (2004) 1080-1088
On the dimorphy between the variscite and clinovariscite group: refined
finestructural relationship of strengite and clinostrengite, Fe(PO4)*2H2O
Locality: Kreuzberg, Pleystein, Barvaria
_database_code_amcsd 0012325
5.335 9.808 8.720 90 90.54 90 P2_1/n
atom      x      y      z  Uiso
Fe   .09162 .82617 .19174 .0053
P    -.0868 .14919 .18397 .0054
O1   -.2010  .7058  .2169 .0108
O2   -.1163 -.0066  .1698 .0089
O3    .3344  .6776  .2354 .0123
O4    .0943  .7813 -.0267 .0133
O5    .4122  .3655  .0724  .027
O6    .3913  .9513  .1827  .027
H1    -.051   .453  .3302   .02
H2     .285   .335  .0219   .02
H3     .146   .533  .2925   .02
H4     .537   .348  .0136   .02
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Chlormayenite
 
Bartl H, Scheller T
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1970 (1970) 547-552
Zur struktur des 12CaO*7Al2O3
Locality: synthetic
_database_code_amcsd 0014739
11.989 11.989 11.989 90 90 90 I-43d
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca       0   .25 .1397       .0015  .0015  .0019  .0001      0      0
Al1  .0187 .0187 .0187       .0010  .0010  .0010  .0000  .0000  .0000
Al2  -.125     0   .25       .0006  .0007  .0007      0      0      0
O1    .151 -.037  .057       .0018  .0017  .0014  .0009  .0003  .0004
O2   -.064 -.064 -.064       .0013  .0013  .0013  .0000  .0000  .0000
O3    .337     0   .25 .083   .003   .001   .002      0      0   .001
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Cs2PtCl4
 
Rodek E, Bartl H, Sterzel W, Platte C
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1979 (1979) 81-85
Kristallstrukturuntersuchung an Cs2PtCl4
_database_code_amcsd 0014760
10.404 10.133 9.9598 90 90 90 Cmcm
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cs   .2239 .2579   .25  .0356  .0408  .0266 -.0035      0      0
Pt       0     0     0  .0214  .0213  .0202      0      0 -.0002
Cll  .2205     0     0  .0253  .0311  .0435      0      0  .0025
Cl2      0 .2260 .9728  .0334  .0251  .0419      0      0  .0007
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Rb2PtBr4*H2O
 
Rodek E, Sterzel W, Bartl H, Schuckmann W
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1979 (1979) 277-281
Kristallstruktur von Rb2PtBr4*H2O
_database_code_amcsd 0014761
14.112 10.885 6.917 90 90 90 Pnma
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Rb   .3719 .5252 .7158        .0372  .0489  .0259 -.0009  .0037 -.0001
Pt   .1225   .75 .7205        .0237  .0252  .0129      0  .0006      0
Br1  .1223 .9735 .7179        .0439  .0290  .0243  .0015  .0096 -.0001
Br2  .2720   .25 .9420        .0408  .0394  .0236      0 -.0121      0
Br3  .5208   .75 .4942        .0364  .0375  .0201      0 -.0131      0
Wat  .1383   .25 .4588 .0820
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Newberyite
Download hom/newberyite.pdf
Bartl H, Catti M, Joswig W, Ferraris G
 
Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194
Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single
crystal neutron diffraction
Locality: synthetic
_database_code_amcsd 0015697
10.203 10.678 10.015 90 90 90 Pbca
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P    -.0091  .1328  .1536  .0061  .0097  .0089  .0001  .0006  .0001
Mg    .2972  .2468  .0862  .0059  .0101  .0083 -.0004 -.0002  .0016
O1   -.0881  .1995  .2575  .0142  .0184  .0135  .0026  .0044 -.0046
O2   -.0517  .1615  .0100  .0108  .0168  .0094  .0038 -.0011 -.0008
O3    .1386  .1533  .1678  .0067  .0172  .0117 -.0028 -.0014  .0026
O4   -.0337 -.0129  .1781  .0153  .0105  .0177 -.0016  .0057  .0000
Ow1   .1670  .3131 -.0616  .0130  .0310  .0142 -.0036 -.0033  .0061
Ow2   .2495  .4131  .1895  .0160  .0128  .0237  .0002  .0067 -.0025
Ow3   .3540  .0926 -.0327  .0350  .0151  .0195 -.0003  .0043 -.0040
H1    .1779  .3193 -.1573  .0407  .0371  .0215 -.0018  .0010  .0024
H2    .0799  .2788 -.0497  .0199  .0578  .0404 -.0097 -.0033  .0079
H3    .2913  .4935  .1766  .0293  .0234  .0343 -.0052  .0038 -.0002
H4    .1663  .4306  .2310  .0227  .0290  .0362  .0027  .0085 -.0020
H5    .3522  .1069 -.1252  .0769  .0425  .0290  .0042  .0052 -.0038
H6    .3461  .0042 -.0203  .0645  .0248  .0487 -.0010  .0031  .0021
H7   -.0026 -.0700  .1052  .0262  .0190  .0289 -.0010  .0045 -.0011
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Vivianite
Download hom/vivianite.pdf
Bartl H
 
Zeitschrift fur Analytische Chemie 333 (1989) 401-403
Water of crystallization and its hydrogen-bonded crosslinking in vivianite
Fe3(PO4)2*8H2O; a neutron diffraction investigation
_database_code_amcsd 0015722
10.021 13.441 4.721 90 102.84 90 I2/m
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1      0     0     0  .0132  .0262  .0366      0  .0009      0
Fe2     .5 .1102    .5  .0166  .0237  .0327      0 -.0035      0
P    .3143     0 .9402  .0112  .0257  .0284      0 -.0082      0
O1   .1578     0 .7947  .0106  .0318  .0359      0 -.0075      0
O2   .3910     0 .6927  .0190  .0266  .0321      0 -.0005      0
O3   .3449 .0955 .1216  .0175  .0256  .0335 -.0006 -.0056 -.0022
Ow4  .1014 .8830 .3021  .0204  .0308  .0366  .0005 -.0026 -.0022
Ow5  .3952 .7755 .6829  .0286  .0296  .0430 -.0026 -.0010  .0038
H41  .3107 .3713 .2503  .0294  .0528  .0656 -.0085  .0082 -.0050
H42  .3728 .4158 .0075  .0347  .0558  .0338 -.0043 -.0094  .0035
H51  .8691 .3012 .3503  .0473  .0663  .0451 -.0006  .0106 -.0022
H52  .9518 .2182 .2425  .0617  .0362  .0636  .0184  .0011  .0068
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Total number of retrieved datasets: 9
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