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Jakobssonite |
| |
Hemon A, Courbion G |
 |
Acta Crystallographica C47 (1991) 1302-1303 |
|
Refinement of the room-temperature structure of alpha-CaAlF5 |
|
_cod_database_code 1000300 |
|
_database_code_amcsd 0010259 |
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8.712 6.317 7.349 90 115.04 90 C2/c |
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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) |
|
Ca 0 .5424 .25 .0074 .0077 .0068 0 .0031 .0 |
|
Al 0 0 0 .0068 .0059 .0058 -.0002 .0029 .0001 |
|
F1 0 .9422 .25 .0207 .0110 .0085 0 .0089 0 |
|
F2 .0114 .7169 .9737 .0223 .0066 .0114 .0006 .0098 -.0006 |
|
F3 .7789 .9822 .8870 .0070 .0243 .0191 -.0011 .0029 .0000 |
|
|
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|
| |
|
NaSrAlF6 |
| |
Hemon A, Le Bail A, Courbion G |
| |
European Journal of Solid State and Inorganic Chemistry 27 (1990) 905-912 |
|
Synthesis and crystal structure of NaSrAlF6 |
|
_cod_database_code 1000098 |
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_database_code_amcsd 0012538 |
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18.303 5.3122 9.4200 90 90 90 Pna2_1 |
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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) |
|
Sr1 .1151 .7556 0 .0108 .0100 .0085 .0000 -.0011 -.0001 |
|
Sr2 .3661 .7565 .1367 .0107 .0113 .0063 -.0005 .0003 -.0006 |
|
Al1 .2456 .2546 .2434 .0089 .0067 .0095 -.0010 .002 -.0003 |
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Al2 .5054 .7374 .4010 .0075 .0069 .008 -.0001 -.0016 .0014 |
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Na1 .0643 .2600 .2715 .0183 .0140 .0025 .0037 .0004 .0011 |
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Na2 .1865 .7577 .3680 .0245 .0134 .0327 .0028 .0048 .0006 |
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F1 .2093 .0020 .8367 .0150 .0099 .0149 .0055 .0049 -.0016 |
|
F2 .1834 .2073 .3904 .0129 .0224 .0122 -.0026 .0100 -.0025 |
|
F3 .1920 .5344 .8251 .0154 .0081 .0138 -.0032 .0026 .0000 |
|
F4 .0589 .0217 .8122 .0157 .0151 .0263 .0062 .0096 .0051 |
|
F5 .4627 .9917 .2991 .0149 .0119 .0217 -.0040 .0028 .0078 |
|
F6 .4404 .7990 .5401 .0301 .0351 .0111 .0204 .0075 -.0004 |
|
F7 .0399 .0330 .4919 .0258 .0110 .0188 -.0050 -.0044 -.0017 |
|
F8 .1902 .8025 .6061 .0205 .0319 .0125 .0042 -.0071 -.0072 |
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F9 .0680 .8198 .2521 .0141 .0169 .0232 -.0018 .0010 .0066 |
|
F10 .2918 .4886 .6514 .0262 .0173 .0156 .0081 .0062 -.0013 |
|
F11 .4278 .0510 .9694 .0189 .0156 .0199 -.0032 .0067 .0026 |
|
F12 .3178 .9741 .6711 .0284 .0146 .0293 -.0052 .0166 .0047 |
|
|
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|
| |
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Cr F6 Na Sr |
| |
Hemon A, Courbion G |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 519-531 |
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Synthesis and crystal structures of beta-NaSrCrF6 and NaSrFeF6. |
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Structural correlations with A2MF6 compounds |
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_cod_database_code 1000305 |
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_database_code_amcsd 0012556 |
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5.5676 9.2937 9.5858 90 93.201 90 P2_1/c |
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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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Sr1 .23779 .82376 .99032 .0107 .0084 .0094 .0004 .0005 .0004 |
|
Cr1 .2303 .41834 .76361 .0086 .0092 .0063 .0003 .0007 -.0002 |
|
Na1 .7219 .5473 .8784 .0173 .0151 .0624 .0002 .0035 .0028 |
|
F1 .4690 .4770 .6398 .0165 .0228 .0177 .0010 .0103 .0029 |
|
F2 .8534 .7635 .8553 .0268 .0134 .0213 -.0035 -.0099 .0073 |
|
F3 .9886 .3688 .8860 .0203 .0221 .0264 .0027 .0148 .0111 |
|
F4 .6874 .4159 .1249 .0187 .0168 .0207 .0005 .0009 -.0100 |
|
F5 .4690 .1842 .3689 .0216 .0225 .0257 -.0048 -.0084 -.0056 |
|
F6 .9968 .5248 .6510 .0145 .0130 .0141 .0019 -.0002 .0020 |
|
|
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|
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|
F6 Fe Na Sr |
| |
Hemon A, Courbion G |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 519-531 |
|
Synthesis and crystal structures of beta-NaSrCrF6 and NaSrFeF6. |
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Structural correlations with A2MF6 compounds |
|
_cod_database_code 1000306 |
|
_database_code_amcsd 0012557 |
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5.4053 9.3103 10.3823 90 90 90 P2_12_12_1 |
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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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Sr1 .0052 .18579 .82224 .0104 .0133 .0117 -.0009 .0004 .0003 |
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Fe1 .0369 .0009 .1262 .0114 .0102 .0106 .0008 .0000 .0002 |
|
Na1 .0443 .6462 .0826 .0181 .0153 .0169 .0022 -.0010 -.0004 |
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F1 .1564 .3390 .3178 .0253 .0143 .0368 -.0019 .0204 -.0048 |
|
F2 .2180 .1587 .0481 .0235 .0159 .0194 -.0080 -.0030 .0028 |
|
F3 .6391 .0043 .4669 .0206 .0227 .0135 -.0078 .0047 -.0018 |
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F4 .2189 .0219 .2837 .0335 .0341 .0183 .0198 -.0115 -.0111 |
|
F5 .2901 .3790 .7964 .0249 .0232 .0180 -.0128 .0012 -.0028 |
|
F6 .2116 .1418 .5866 .0177 .0148 .0187 .0015 -.0041 .0005 |
|
|
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|
| |
|
KCaAl2F9 |
| |
Hemon A, Le Bail A, Courbion G |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 415-426 |
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Crystal structure approach of KCaAl2F9. A new hexagonaltungsten- |
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bronze related structure |
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_cod_database_code 1000103 |
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_database_code_amcsd 0012572 |
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12.343 7.152 22.679 90 90 90 C222_1 |
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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) |
|
K1 .0094 0 0 .0190 .0332 .0168 0 0 -.0011 |
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K2 -.0218 .0143 .1667 .0214 .0242 .0166 -.0013 .0005 .0036 |
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Ca1 .2443 .2583 .0834 .0134 .0125 .0081 -.0059 .0007 .0007 |
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Ca2 0 .5201 .25 .0188 .0011 .0058 0 -.0002 0 |
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Al1 -.0080 .4991 .0799 .0074 .0044 .0071 -.0028 -.0015 -.0035 |
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Al2 .2398 .2428 -.0864 .0027 .0050 .0071 -.0001 -.0012 -.0001 |
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Al3 .2481 .7696 .2468 .0072 .0080 .0053 -.0015 -.0007 -.0003 |
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F1 .2092 .7848 .0106 .0320 .0184 .0071 .0089 -.0034 -.0056 |
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F2 -.0289 .5124 .1558 .0343 .0756 .0053 .0036 .0005 -.0061 |
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F3 .5132 0 0 .0322 .0403 .0066 0 0 .0008 |
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F4 .2713 .7326 .1669 .0269 .0101 .0056 .0101 -.0053 .0001 |
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F5 .2751 .3134 .1773 .0449 .0086 .0069 .0056 .0061 -.0024 |
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F6 .0539 .2796 .0841 .0273 .0137 .0218 .0025 -.0016 .0057 |
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F7 -.0675 .2725 -.0702 .0263 .0083 .0265 -.0092 -.0006 -.0065 |
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F8 .8902 .2464 .2574 .0102 .0158 .0256 -.0029 .0002 .0022 |
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F9 .8914 .7792 .2681 .0166 .0081 .0279 .0027 .0008 .0038 |
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F10 .1262 .6017 .0939 .0163 .0256 .0392 -.0101 -.0075 .0058 |
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F11 .1421 .4030 .4284 .0189 .0221 .0223 .0128 -.0028 -.0097 |
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F12 .1660 -.0402 .1034 .0284 .0092 .0160 .0105 .0047 .0019 |
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F13 .1805 .054 .4269 .0222 .0087 .0103 -.0107 .0057 -.0009 |
|
F14 .2318 .5180 .2617 .0363 .0067 .0092 .0040 .0032 -.0001 |
|
|
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|
| |
|
NaCaAlF6 |
| |
Hemon A, Courbion G |
| |
Journal of Solid State Chemistry 84 (1990) 153-164 |
|
The NaF - CaF2 - AlF3 system: structures of beta-NaCaAlF6 and Na4Ca4Al7F33 |
|
_cod_database_code 1000417 |
|
_database_code_amcsd 0013669 |
|
8.9295 8.9295 5.0642 90 90 120 P321 |
|
atom x y z |
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Ca1 .3720 0 0 |
|
Na1 .7145 0 .5 |
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Al1 0 0 0 |
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Al2 1/3 2/3 .499 |
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F1 .9136 .1041 .796 |
|
F2 .5541 .4101 .703 |
|
F3 .2517 .7771 .703 |
|
|
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|
| |
|
Na4Ca4Al7F33 |
| |
Hemon A, Courbion G |
| |
Journal of Solid State Chemistry 84 (1990) 153-164 |
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The NaF - CaF2 - AlF3 system: structures of beta-NaCaAlF6 and Na4Ca4Al7F33 |
|
_cod_database_code 1000418 |
|
_database_code_amcsd 0013670 |
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10.781 10.781 10.781 90 90 90 Im3m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .25 0 .5 .672 .0208 .0254 .0254 0 0 0 |
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Ca1 .25 .25 .25 .0109 .0109 .0109 .0001 .0001 .0001 |
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Al1 0 0 0 .0082 .0082 .0082 0 0 0 |
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Al2 .3298 0 0 .0085 .0097 .0097 0 0 0 |
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F1 0 .5 .5 .0108 .0376 .0376 0 0 0 |
|
F2 .1159 .1159 .3363 .0293 .0293 .0293 .0103 .0103 -.0169 |
|
F3 .0239 .0239 .1633 .25 .0224 .0224 .0113 -.0011 -.0011 -.0060 |
|
|
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|
| |
|
O8 P2 Sr Zn2 |
| |
Hemon A, Courbion G |
| |
Journal of Solid State Chemistry 85 (1990) 164-168 |
|
The crystal structure of alpha-SrZn2(PO4)2: a hurlbutite type |
|
_cod_database_code 1000286 |
|
_database_code_amcsd 0013676 |
|
8.3232 9.5101 9.0317 90 92.293 90 P2_1/c |
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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) |
|
Sr1 .2456 .0819 .6074 .0104 .0087 .0109 -.0007 .0010 .0002 |
|
Zn1 .5739 .5711 .2887 .0115 .0103 .0100 -.0016 .0008 -.0001 |
|
Zn2 .9195 .3197 .451 .0100 .0085 .0100 .0006 .0010 .0005 |
|
P1 .5428 .2941 .4314 .0084 .0071 .0080 -.0005 .0012 -.0004 |
|
P2 .0576 .0847 .2507 .0082 .0084 .0068 -.0006 .0012 -.0010 |
|
O1 .4746 .3866 .3024 .0158 .0100 .0110 .0000 .0016 .0023 |
|
O2 .4178 .2059 .0528 .0145 .0125 .0109 .0019 .0055 .0008 |
|
O3 .2276 .0621 .3200 .0099 .0233 .0110 -.0003 -.0007 .0009 |
|
O4 .0174 .4490 .3135 .0145 .0097 .0154 .0027 .0044 .0034 |
|
O5 .0637 .3033 .6287 .0150 .0125 .0101 .0029 .0003 -.0014 |
|
O6 .5658 .1413 .3796 .0146 .0111 .0147 .0014 -.0024 -.0035 |
|
O7 .6999 .1407 .9909 .0091 .0180 .0218 .0025 .0001 .0072 |
|
O8 .9510 .3729 .8793 .0164 .0091 .0141 .0023 .0071 .0031 |
|
|
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|
| |
|
Al Cd F6 Na |
| |
Hemon A, Courbion G |
| |
Journal of Solid State Chemistry 86 (1990) 249-254 |
|
Na Cd Al F6: a new structure with (Al F5)n(2n-) chains and "independent F" |
|
_cod_database_code 1000419 |
|
_database_code_amcsd 0013679 |
|
12.506 3.6406 9.902 90 90 90 Pnma |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cd1 .1197 .25 .4998 .0095 .0079 .0113 0 -.0016 0 |
|
Al1 .3354 .25 .6802 .0080 .0056 .0082 0 -.0012 0 |
|
Na1 .4142 .25 .3255 .0144 .0126 .0111 0 .0050 0 |
|
F1 .3000 .25 .5046 .0139 .0187 .0072 0 -.0008 0 |
|
F2 .4728 .25 .6443 .0106 .0165 .0226 0 .0009 0 |
|
F3 .1663 .25 .1868 .0251 .0062 .0208 0 .0017 0 |
|
F4 .3567 .25 .8611 .0192 .0113 .0094 0 -.0037 0 |
|
F5 .4574 .25 .0977 .0104 .0107 .0104 0 .0009 0 |
|
F6 .1925 .25 .7138 .0095 .0189 .0116 0 -.0003 0 |
|
|
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|
| |
|
NaSr2CrF8 |
| |
Hemon A, Courbion G |
| |
Journal of Solid State Chemistry 87 (1990) 344-349 |
|
NaSr2CrF8: a new structure with two "independent F" |
|
_cod_database_code 1000289 |
|
_database_code_amcsd 0013680 |
|
7.7388 6.2756 14.827 90 112.03 90 P2_1/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr1 .09900 .27654 .19682 .0099 .0084 .0090 -.0003 .0040 .0007 |
|
Sr2 .41468 .84217 .35578 .0081 .0096 .0085 .0008 .0039 .0004 |
|
Cr1 .69368 .27844 .40287 .0096 .0070 .0060 -.0005 .0034 -.0002 |
|
Na1 .8553 .8234 .0585 .0231 .0201 .0139 .0022 .0059 .0042 |
|
F1 .1746 .8737 .1771 .0139 .0193 .0097 .0032 .0058 -.0005 |
|
F2 .8546 .5527 .1560 .0107 .0110 .0110 -.0004 .0036 -.0001 |
|
F3 .0824 .8014 .9848 .0153 .0169 .0082 -.0002 .0022 -.0008 |
|
F4 .8147 .0540 .1736 .0130 .0134 .0116 .0007 .0048 -.0003 |
|
F5 .6458 .9319 .9162 .0186 .0082 .0189 -.0042 .0012 .0010 |
|
F6 .5266 .7358 .2149 .0117 .0204 .0106 .0024 .0029 .0014 |
|
F7 .7456 .5147 .8898 .0164 .0081 .0218 -.0008 .0114 .0048 |
|
F8 .4531 .6880 .0280 .0195 .0189 .0114 .0047 .0097 -.0006 |
|
|
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|
| |
|
Cr5 F26 Na3 Sr4 |
| |
Hemon A, Courbion G |
| |
Journal of Solid State Chemistry 98 (1992) 358-365 |
|
New pentamers of octahedra: structural and magnetic characterization of |
|
Na3Sr4Cr5F26 |
|
_cod_database_code 1000340 |
|
_database_code_amcsd 0013738 |
|
19.959 7.450 29.291 90 111.244 90 C2/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr1 .30813 .0412 .25372 .0135 .0109 .0121 -.0005 .0067 .0006 |
|
Sr2 .18742 -.0408 .34955 .0115 .0113 .0089 .0007 .0024 .0006 |
|
Sr3 .17752 -.0038 .09344 .0127 .0105 .0095 -.0013 .0043 -.0006 |
|
Sr4 .32007 -.0015 .00634 .0111 .0109 .0084 -.0003 .0030 -.0001 |
|
Cr1 .36549 .0376 .39923 .0086 .0095 .0076 -.0006 .0028 -.0004 |
|
Cr2 .12635 -.0023 .22038 .0076 .0094 .0077 .0001 .0022 .0011 |
|
Cr3 .37239 -.0055 .15738 .0087 .0091 .0078 .0003 .0031 -.0009 |
|
Cr4 .13385 .0393 .96562 .0076 .0096 .0077 -.0001 .0023 .0001 |
|
Cr5 .00002 .2488 .11290 .0077 .0086 .0076 .0007 .0022 .0005 |
|
Na1 0 .7469 .25 .0166 .0240 .0225 0 .0060 0 |
|
Na2 0 .2519 .25 .0166 .0170 .0590 0 .0057 0 |
|
Na3 -.0004 .2575 .6260 .0145 .0553 .0139 -.0022 .0041 -.0018 |
|
Na4 .0005 .2504 -.0026 .0139 .0197 .0173 -.0047 .0051 -.0019 |
|
F1 .1887 .1687 .4869 .0185 .0115 .0313 -.0035 .0038 -.0049 |
|
F2 .4147 .2273 .1600 .0165 .0123 .0215 -.0012 .0096 .0000 |
|
F3 .2990 .1544 .4216 .0130 .0172 .0143 .0031 .0086 .0009 |
|
F4 .0821 .2314 .7027 .0159 .0137 .0138 .0045 .0032 .001 |
|
F5 .0466 .1208 .1739 .0138 .0265 .0141 .0052 .0008 .0082 |
|
F6 .0806 .0139 .2676 .0125 .0202 .0117 .0042 .0054 .0020 |
|
F7 .1990 .1556 .0212 .0163 .0165 .0094 -.0067 .0012 -.002 |
|
F8 .3030 .4039 .0672 .0159 .0198 .0140 -.0051 .0078 -.0006 |
|
F9 .0820 .4870 .2723 .0160 .0174 .0110 -.0018 .0032 -.0004 |
|
F10 .0695 .4394 .1304 .0160 .0151 .0176 -.0065 .0097 -.0020 |
|
F11 .3198 -.0003 .0897 .0252 .0248 .0070 .0016 .0018 .0003 |
|
F12 .3032 .0926 .3348 .0151 .0191 .0096 -.0007 .0017 .0028 |
|
F13 .1775 .2137 .2419 .0223 .0164 .0188 -.0057 .0062 -.0006 |
|
F14 .2945 .1135 .1661 .0098 .0189 .0152 .0047 .0058 .0014 |
|
F15 -.0541 .1302 .4169 .0193 .0191 .0170 -.0038 .0081 .0049 |
|
F16 .1890 .3245 .1080 .0136 .0115 .0226 .0023 .0061 .0013 |
|
F17 .0837 .2437 .5914 .0147 .0100 .0193 -.004 .0079 -.0026 |
|
F18 .1703 .2740 .3412 .0360 .0143 .0247 .0117 .0087 -.0002 |
|
F19 .0452 .3806 .3490 .0159 .0279 .0199 -.0058 .0080 .0050 |
|
F20 .0538 .3668 .4441 .0202 .0162 .0124 -.0054 .0028 -.0071 |
|
F21 .4184 .0240 -.0351 .0165 .0227 .0084 -.0012 .0012 -.0004 |
|
F22 -.0694 -.0597 .5971 .0158 .0192 .0099 .0067 -.0006 .0014 |
|
F23 .2967 .3747 .2315 .0100 .0107 .0119 -.0025 .0016 -.0023 |
|
F24 .1781 .0243 .6786 .0212 .0222 .0158 -.0002 .0117 .0007 |
|
F25 .0794 .0220 .5045 .0171 .0249 .0142 .0061 .0084 .0019 |
|
F26 -.0836 .2600 .5505 .0152 .0146 .0148 -.0032 .0019 .0009 |
|
|
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View JMOL 3-D Structure
|
| |
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