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Souzalite |
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Le Bail A, Stephens P W, Hubert F |
| |
European Journal of Mineralogy 15 (2003) 719-723 |
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A crystal structure for the souzalite/gormanite series from synchrotron |
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powder diffraction data |
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Locality: Rapid Creek, Yukon, Canada |
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_database_code_amcsd 0007014 |
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7.2223 11.7801 5.1169 90.158 109.938 81.330 P-1 |
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atom x y z occ Biso |
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Fe 0 0 0 .584 .53 |
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Mg 0 0 0 .416 .53 |
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Mg .9263 .2733 .9729 .542 .53 |
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Fe .9263 .2733 .9729 .458 .53 |
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P1 .2635 .5616 .6124 .79 |
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P2 .1268 .1446 .5604 .79 |
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Al1 0 1/2 0 .858 .23 |
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Fe1 0 1/2 0 .142 .23 |
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Al2 1/2 0 1/2 .23 |
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Al3 .5926 .6975 .5258 .23 |
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O1 .1259 .5844 .3078 .32 |
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O2 .8551 .4225 .1851 .32 |
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O3 .3801 .4370 .6511 .32 |
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O4 .4111 .6520 .6851 .32 |
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O5 .0072 .1420 .7526 .32 |
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O6 .9929 .1411 .2566 .32 |
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O7 .2221 .2546 .6058 .32 |
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O8 .7047 .9636 .3594 .32 |
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OH9 .5181 .8451 .6372 1.94 |
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OH10 .3754 .7443 .1545 .5 1.94 |
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Wat10 .3754 .7443 .1545 .5 1.94 |
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OH11 .7951 .6427 .8911 1.94 |
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OH12 .3184 .9629 .1356 .5 1.94 |
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Wat12 .3184 .9629 .1356 .5 1.94 |
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Cl Co H4 O3 P |
| |
Marcos M, Ibanez R, Amoros P, Le Bail A |
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Acta Crystallographica C47 (1991) 1152-1155 |
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Layer structure of (CoCl(H2PO2))*H2O |
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_cod_database_code 1008495 |
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_database_code_amcsd 0016388 |
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7.416 13.082 9.483 90 90 90 Pbca |
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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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Co1 .11761 .50057 .14499 .0127 .0198 .0130 -.0011 -.0010 .0003 |
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P1 .22495 .15392 .38784 .0138 .0158 .0151 -.0004 .0005 .0000 |
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Cl1 .87924 .39750 .26525 .0169 .0205 .0186 .0009 .0028 .0002 |
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O1 .0858 .0871 .4626 .0133 .0214 .0152 .0018 .0003 -.0016 |
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O2 .6960 .0943 .4568 .0181 .0302 .0192 -.0023 -.0020 .0028 |
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O3 .3775 .0965 .3168 .0151 .0260 .0184 -.0051 .0024 -.0005 |
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H1 .285 .211 .478 |
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H2 .137 .212 .306 |
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H3 .577 .089 .432 |
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H4 .699 .098 .551 |
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Pb2MnFe2F12(H2O)2 |
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Le Bail A, Mercier A |
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Acta Crystallographica C48 (1992) 239-241 |
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Structure of Pb2MnFe2F12(H2O)2 |
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_cod_database_code 1000100 |
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_database_code_amcsd 0010269 |
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9.320 9.320 3.9618 90 90 120 P-62m |
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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) |
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Pb 1/3 2/3 .5 .0185 .0185 .0184 .0092 0 0 |
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Mn .7599 0 0 1/3 .0065 .0065 .0065 .0033 0 0 |
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Fe .7599 0 0 2/3 .0065 .0065 .0065 .0033 0 0 |
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F1 .5293 .8203 0 .0124 .0217 .0215 .0046 0 0 |
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F2 .7609 0 .5 .0276 .0347 .0140 .0174 0 0 |
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F3 .1770 0 0 .0221 .0142 .0319 .0071 0 0 |
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O .4081 0 .5 .0244 .0278 .0245 .0139 0 0 |
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Ba2PdO3 |
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Laligant Y, Le Bail A, Ferey G, Hervieu M, Raveau B, Wilkinson A, Cheetham A |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 237-246 |
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Synthesis and ab-initio structure determination from X-ray powder data |
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of Ba2PdO3 with sevenfold coordinated Ba. |
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Structural correlations with K2NiF4 and Ba2NiF6 |
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_cod_database_code 1000071 |
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_database_code_amcsd 0012519 |
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13.335 4.080 3.8362 90 90 90 Immm |
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atom x y z |
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Ba .3539 0 0 |
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Pd 0 0 0 |
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O1 0 .5 0 |
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O2 .1519 0 0 |
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Al2(OHF)3*H2O |
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Fourquet J, Riviere M, Le Bail A, Nygrens M, Grins J |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 535-540 |
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Crystal structure and protonic conductivity of pyrochlore phases |
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Al2((OH)1-xFx)6*H2O and Al2((OH)1-xFx)6 (x=0.5) |
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_cod_database_code 1000086 |
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_database_code_amcsd 0012521 |
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9.8614 9.8614 9.8614 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Al 0 0 0 |
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O1 .3159 .125 .125 .46 |
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F1 .3159 .125 .125 .54 |
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H1 .399 .125 .125 .46 |
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O2 .375 .375 .375 |
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H2 .366 .366 .260 .167 |
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Al2(OHF)3 |
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Fourquet J, Riviere M, Le Bail A, Nygrens M, Grins J |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 535-540 |
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Crystal structure and protonic conductivity of pyrochlore phases |
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Al2((OH)1-xFx)6*H2O and Al2((OH)1-xFx)6 (x=0.5) |
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_cod_database_code 1000087 |
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_database_code_amcsd 0012522 |
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9.7490 9.7490 9.7490 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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Al 0 0 0 |
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O .3166 .125 .125 .5 |
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F .3166 .125 .125 .5 |
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H .405 .125 .125 .5 |
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| Download AMC data (View Text File)
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K(VO2)(HPO4) |
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Amoros P, Beltran-Porter D, Le Bail A, Ferey G, Villeneuve G |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 599-607 |
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Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved |
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from X-ray powder diffraction |
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_cod_database_code 1000079 |
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_database_code_amcsd 0012523 |
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6.7550 9.1026 17.0808 90 90 90 Pbca |
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atom x y z |
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K .2766 .8124 .1005 |
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V .0175 .9483 .7606 |
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P .8074 .8876 .5959 |
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O1 .8803 .7432 .5552 |
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O2 .7606 .0034 .5289 |
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O3 .1076 .8657 .8561 |
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O4 .4824 .9537 .8496 |
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O5 -.0199 .8815 .2246 |
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O6 .2152 .1054 .2238 |
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| Download AMC data (View Text File)
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NH4(VO2)(HPO4) |
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Amoros P, Beltran-Porter D, Le Bail A, Ferey G, Villeneuve G |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 599-607 |
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Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved |
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from X-ray powder diffraction |
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_cod_database_code 1000080 |
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_database_code_amcsd 0012524 |
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6.8064 9.2567 17.732 90 90 90 Pbca |
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atom x y z |
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N .272 .8113 .0953 |
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V .0230 .9587 .7587 |
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P .8122 .8988 .6009 |
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O1 .863 .7476 .5620 |
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O2 .767 .0158 .5395 |
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O3 .107 .8856 .8532 |
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O4 .487 .9500 .8493 |
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O5 -.020 .8777 .2313 |
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O6 .207 .0970 .2260 |
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| Download AMC data (View Text File)
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Rb(VO2)(HPO4) |
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Amoros P, Beltran-Porter D, Le Bail A, Ferey G, Villeneuve G |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 599-607 |
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Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved |
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from X-ray powder diffraction |
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_cod_database_code 1000081 |
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_database_code_amcsd 0012525 |
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6.8182 9.291 17.631 90 90 90 Pbca |
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atom x y z |
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Rb .2733 .8128 .1001 |
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V .013 .9528 .7581 |
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P .802 .8926 .5977 |
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O1 .852 .756 .5610 |
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O2 .754 .013 .5387 |
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O3 .105 .888 .8539 |
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O4 .482 .946 .8480 |
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O5 0 .879 .2380 |
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O6 .204 .096 .2260 |
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VO(HPO4)*2H2O |
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Le Bail A, Ferey G, Amoros P, Beltran-Portier D |
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European Journal of Solid State and Inorganic Chemistry 26 (1989) 419-426 |
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Structure of vanadyl hydrogenphosphate dihydrate alpha-VO(HPO4)*2H2O |
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solved from X-ray and neutron powder diffraction |
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_cod_database_code 1000083 |
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_database_code_amcsd 0012528 |
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7.613 7.431 9.482 90 95.44 90 P2_1/c |
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atom x y z |
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V .5248 .1463 .2572 |
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P .2811 .1497 .5128 |
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O1 .3062 .1384 .3510 |
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O2 .3795 .3186 .5782 |
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O3 .3282 .9728 .5991 |
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O4 .0727 .1851 .5125 |
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O5 .7171 .0911 .1265 |
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O6 .5717 .1483 .7952 |
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O7 .9762 .4174 .2709 |
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| Download AMC data (View Text File)
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NiV2O6 |
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Le Bail A, Lafontaine M |
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European Journal of Solid State and Inorganic Chemistry 27 (1990) 671-680 |
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Structure determination of NiV2O6 from X-ray powder diffraction : |
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A rutile-ramsdellite intergrowth |
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_cod_database_code 1000094 |
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_database_code_amcsd 0012533 |
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7.130 4.791 8.825 90.16 102.13 94.19 P-1 |
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atom x y z occ |
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Ni1 0 0 0 |
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Ni2 -.0140 -.0131 .3315 |
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V1 .4192 .8826 .2334 .88 |
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V2 .7217 .4257 .8044 .12 |
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V3 .7158 .4551 .4677 |
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V4 .7145 .4522 .1109 |
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O1 .1678 .3478 -.0022 |
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O2 .1673 .3500 .3837 |
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O3 .2050 .3706 .7020 |
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O4 .1751 .8718 .2009 |
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O5 .1580 .8247 .5219 |
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O6 .1566 .8382 .8624 |
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O7 .5263 .2192 .2486 |
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O8 .5317 .2700 .5814 |
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O9 .5176 .2822 .9256 |
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| Download AMC data (View Text File)
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NaSrAlF6 |
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Hemon A, Le Bail A, Courbion G |
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European Journal of Solid State and Inorganic Chemistry 27 (1990) 905-912 |
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Synthesis and crystal structure of NaSrAlF6 |
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_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) |
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Sr1 .1151 .7556 0 .0108 .0100 .0085 .0000 -.0011 -.0001 |
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Sr2 .3661 .7565 .1367 .0107 .0113 .0063 -.0005 .0003 -.0006 |
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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 |
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F2 .1834 .2073 .3904 .0129 .0224 .0122 -.0026 .0100 -.0025 |
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F3 .1920 .5344 .8251 .0154 .0081 .0138 -.0032 .0026 .0000 |
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F4 .0589 .0217 .8122 .0157 .0151 .0263 .0062 .0096 .0051 |
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F5 .4627 .9917 .2991 .0149 .0119 .0217 -.0040 .0028 .0078 |
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F6 .4404 .7990 .5401 .0301 .0351 .0111 .0204 .0075 -.0004 |
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F7 .0399 .0330 .4919 .0258 .0110 .0188 -.0050 -.0044 -.0017 |
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F8 .1902 .8025 .6061 .0205 .0319 .0125 .0042 -.0071 -.0072 |
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F9 .0680 .8198 .2521 .0141 .0169 .0232 -.0018 .0010 .0066 |
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F10 .2918 .4886 .6514 .0262 .0173 .0156 .0081 .0062 -.0013 |
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F11 .4278 .0510 .9694 .0189 .0156 .0199 -.0032 .0067 .0026 |
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F12 .3178 .9741 .6711 .0284 .0146 .0293 -.0052 .0166 .0047 |
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|
| Download AMC data (View Text File)
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Pb8MnFe2F24 |
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Le Bail A, Mercier A |
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European Journal of Solid State and Inorganic Chemistry 29 (1992) 183-190 |
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Crystal structure of Pb8MnFe2F24 |
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_cod_database_code 1000105 |
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_database_code_amcsd 0012548 |
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20.181 5.625 9.438 90 105 90 P2_1/a |
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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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Pb1 .08788 .00416 .44092 .0114 .0153 .0121 .0004 .0024 .0006 |
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Pb2 .36846 .02402 .82663 .0131 .0151 .0129 .0008 .0031 .0004 |
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Pb3 .17869 .00239 .90115 .0137 .0139 .0154 -.0007 .0045 -.0009 |
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Pb4 .27492 .02257 .34946 .0143 .0164 .0156 .0008 .0037 -.0007 |
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Mn 0 0 0 .0107 .0075 .0101 .0006 .0021 -.0031 |
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Fe .45299 .0025 .2501 .0118 .0083 .0101 .0003 .0043 .0010 |
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F1 .2255 .2580 .1253 .0140 .0198 .0196 -.0026 .0034 -.0035 |
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F2 .2280 .7548 .1307 .0139 .021 .0102 -.0008 .0023 .0012 |
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F3 .1800 .2518 .3915 .0152 .0160 .0109 .0014 .0033 .0014 |
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F4 .1824 .7401 .3902 .0194 .0116 .0170 -.0034 .0037 .0004 |
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F5 .1799 .9428 .6420 .0241 .0326 .0123 .0079 -.0017 -.0007 |
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F6 .3585 .0683 .1355 .0267 .0265 .0293 .0082 -.0089 -.0053 |
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F7 .4554 .2836 .3649 .0309 .0249 .0276 -.0009 .0103 -.0132 |
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F8 .0481 .5667 .3391 .0218 .0343 .0220 -.0056 .0058 .0043 |
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F9 .0946 .9468 .1424 .0232 .0279 .0336 .0010 -.0109 .0105 |
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F10 .4499 .7213 .1241 .0335 .0148 .0290 -.0012 .0100 -.0069 |
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F11 .0890 .3188 .6266 .0352 .0237 .0356 .0031 .0205 -.0119 |
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F12 .4847 .1885 .1077 .0654 .0221 .0350 .0006 .0271 .0061 |
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|
| Download AMC data (View Text File)
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CsAlF4 |
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Bentrup U, Le Bail A, Duroy H, Fourquet J |
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European Journal of Solid State and Inorganic Chemistry 29 (1992) 371-381 |
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Polymorphism of CsAlF4. Synthesis and structure of two new crystalline forms |
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_cod_database_code 1000106 |
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_database_code_amcsd 0012552 |
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11.8101 11.8101 13.3741 90 90 90 I-4c2 |
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atom x y z |
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Cs1 0 0 .25 |
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Cs2 .3391 .8414 .6850 |
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Al1 .5 0 0 |
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Al2 .7927 .0764 .006 |
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F1 .3445 -.0004 .011 |
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F2 .1398 .0717 .0115 |
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F3 .072 .219 .131 |
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F4 .920 .801 .872 |
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F5 .2156 .7156 .5 |
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F6 0 .5 .1338 |
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| Download AMC data (View Text File)
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CsAlF4 |
| |
Bentrup U, Le Bail A, Duroy H, Fourquet J |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 371-381 |
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Polymorphism of CsAlF4. Synthesis and structure of two new crystalline forms |
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_cod_database_code 1000107 |
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_database_code_amcsd 0012553 |
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10.5576 6.7500 17.5954 90 90 90 Pnma |
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atom x y z |
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Cs1 .1920 .25 .8179 |
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Cs2 .3776 .25 .0413 |
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Cs3 .0664 .25 .2286 |
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Al1 .2626 .75 .9208 |
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Al2 0 0 0 |
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Al3 .2937 .25 .6299 |
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F1 .2037 .048 .6599 |
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F2 .2900 .25 .3257 |
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F3 .2254 .25 .5321 |
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F4 .4432 .75 .5081 |
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F5 .3686 .070 .4415 |
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F6 .4155 .435 .5810 |
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F7 .3995 .25 .7109 |
|
F8 .3684 .570 .9144 |
|
|
| Download AMC data (View Text File)
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| |
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KCaAl2F9 |
| |
Hemon A, Le Bail A, Courbion G |
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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) |
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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 |
|
F13 .1805 .054 .4269 .0222 .0087 .0103 -.0107 .0057 -.0009 |
|
F14 .2318 .5180 .2617 .0363 .0067 .0092 .0040 .0032 -.0001 |
|
|
| Download AMC data (View Text File)
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|
| |
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BaFeF5 |
| |
Le Bail A, Mercier A |
| |
European Journal of Solid State and Inorganic Chemistry 32 (1995) 15-24 |
|
Helical octahedral cis chains in alpha-BaFeF5 |
|
_cod_database_code 1000122 |
|
_database_code_amcsd 0012593 |
|
9.532 7.901 11.398 90 93.45 90 P2_1/n |
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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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Ba1 .27411 .21619 .04362 .0119 .0124 .0098 -.0002 -.0002 -.0004 |
|
Ba2 .81343 .28471 .14388 .0106 .0118 .0102 .0001 .0008 -.0004 |
|
Fe1 .50624 .30595 .31574 .0077 .0109 .0089 .0004 .0003 .0007 |
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Fe2 .12969 .20643 .33963 .0094 .0104 .0086 -.0002 .0005 -.0006 |
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F1 .3262 .1928 .2881 .0104 .0208 .0158 -.0040 .0021 .0001 |
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F2 .5307 .2727 .1526 .0132 .0363 .0107 -.0042 .0009 -.0039 |
|
F3 .0938 .3423 .2021 .0162 .0172 .0139 .0014 .0006 .0033 |
|
F4 .1773 .3850 .4464 .0282 .0126 .0156 -.0021 -.0013 -.0047 |
|
F5 .9356 .2152 .3649 .0118 .0319 .0141 .0031 .0035 .0011 |
|
F6 .5141 .6847 .5201 .0181 .0306 .0097 -.0017 .0020 .0015 |
|
F7 .6306 .1169 .3476 .0183 .0124 .0359 .0035 -.0064 -.0029 |
|
F8 .1865 .0476 .4581 .0207 .0155 .0140 .0017 -.0015 .0016 |
|
F9 .0953 .0179 .2210 .0200 .0157 .0204 -.0060 .0017 -.0085 |
|
F10 .3220 .5592 .6672 .0114 .0133 .0169 -.0034 .0008 -.0005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe4V2Mo3O20 |
| |
Laligant Y, Permer L, Le Bail A |
| |
European Journal of Solid State and Inorganic Chemistry 32 (1995) 325-334 |
|
Crystal structure of Fe4V2Mo3O20 determined from conventional X-ray |
|
powder diffraction data |
|
_cod_database_code 1000123 |
|
_database_code_amcsd 0012595 |
|
9.5390 9.5390 17.1411 90 90 90 P4_122 |
|
atom x y z occ |
|
Mo1 .4010 .2627 .0941 .86 |
|
V1 .4010 .2627 .0941 .14 |
|
Mo2 0 .8386 0 .86 |
|
V2 0 .8386 0 .14 |
|
Mo3 .5 .8327 0 .22 |
|
V3 .5 .8327 0 .78 |
|
Mo4 0 .3342 0 .22 |
|
V4 0 .3342 0 .78 |
|
Fe1 .2485 .5918 .0601 |
|
Fe2 .7462 .0930 .0612 |
|
O1 .282 .152 .0534 |
|
O2 .575 .222 .0745 |
|
O3 .389 .443 .0640 |
|
O4 .405 .248 .4268 |
|
O5 .906 .745 .4255 |
|
O6 .041 .110 .1969 |
|
O7 .111 .571 .4535 |
|
O8 .244 .640 .9443 |
|
O9 .617 .059 .4542 |
|
O10 .272 .913 .1861 |
|
|
| Download AMC data (View Text File)
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|
| |
|
FeVMoO7 |
| |
Le Bail A, Permer L, Laligant Y |
| |
European Journal of Solid State and Inorganic Chemistry 32 (1995) 883-892 |
|
Structure of FeVMoO7 |
|
_cod_database_code 1000124 |
|
_database_code_amcsd 0012599 |
|
5.5703 6.6741 7.9032 96.174 90.260 101.273 P-1 |
|
atom x y z occ |
|
Fe .1702 .6903 .5978 |
|
V1 .6865 .7588 .3341 .94 |
|
Mo1 .6865 .7588 .3341 .06 |
|
Mo2 .2999 .2103 .1082 .94 |
|
V2 .2999 .2103 .1082 .06 |
|
O1 .896 .638 .424 |
|
O2 .212 .005 .608 |
|
O3 .769 .040 .9057 |
|
O4 .670 .719 .097 |
|
O5 .414 .693 .410 |
|
O6 .437 .703 .764 |
|
O7 .928 .692 .796 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K2TiSi3O9*(H2O) |
| |
Dadachov M, Le Bail A |
| |
European Journal of Solid State and Inorganic Chemistry 34 (1997) 381-390 |
|
Structure of zeolitic K2TiSi3O9*(H2O) determined ab initio from |
|
powder diffraction data |
|
_cod_database_code 1000136 |
|
_database_code_amcsd 0012608 |
|
7.1362 9.9084 12.9414 90 90 90 P2_12_12_1 |
|
atom x y z |
|
Ti .7417 .0450 .2890 |
|
K1 .7943 .4314 .5804 |
|
K2 .3466 .2062 .1354 |
|
Si1 .7729 .0410 .5472 |
|
Si2 .9919 .3216 .3271 |
|
Si3 .5758 .3566 .3296 |
|
O1 .9486 .1655 .3034 |
|
O2 .7981 .3982 .3466 |
|
O3 .5768 .1986 .3145 |
|
O4 .6276 .160 .5743 |
|
O5 .5185 .9413 .2609 |
|
O6 .7445 .9263 .6323 |
|
O7 .9861 .103 .5601 |
|
O8 .8993 .8914 .2685 |
|
O9 .7302 .9873 .4337 |
|
O10 .3804 .1863 .9274 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Na2Ca(HPO4)2 |
| |
Ben Chaabane T, Smiri-Dogguy L, Laligant Y, Le Bail A |
| |
European Journal of Solid State and Inorganic Chemistry 34 (1997) 937-946 |
|
Structure of Na2Ca(HPO4)2 determined ab initio from conventional |
|
powder diffraction data |
|
_cod_database_code 1000140 |
|
_database_code_amcsd 0012610 |
|
9.0652 7.1468 5.4700 90 98.782 90 P2_1 |
|
atom x y z |
|
Ca .2331 0 .1970 |
|
P1 .4255 .2119 .7576 |
|
P2 .0361 .8537 .6901 |
|
Na1 .2427 .4920 .0549 |
|
Na2 .3843 .7346 .6796 |
|
O1 .0675 .8528 .4233 |
|
O2 .4020 .1980 .0288 |
|
O3 .3351 .3938 .6535 |
|
O4 .3681 .0526 .6042 |
|
O5 .5916 .2535 .7543 |
|
O6 .1564 .7448 .8638 |
|
O7 .8763 .7932 .6990 |
|
O8 .9526 .560 .1898 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li6P6O18 |
| |
Ben-Chaabane T, Smiri-Dogguy L, Laligant Y, Le Bail A |
| |
European Journal of Solid State and Inorganic Chemistry 35 (1998) 255-264 |
|
Li6P6O18: X-ray powder structure determination of lithium |
|
cyclohexaphosphate |
|
_cod_database_code 1000148 |
|
_database_code_amcsd 0012621 |
|
7.9911 17.03189 5.3208 90 99.433 90 P2_1/n |
|
atom x y z |
|
Li1 .438 .347 .254 |
|
Li2 .366 .517 .286 |
|
Li3 .257 .683 .302 |
|
P1 .5948 .1919 -.0116 |
|
P2 .7824 .0653 .2802 |
|
P3 .8128 .4011 .2012 |
|
O1 .3553 .4331 .049 |
|
O2 .8016 .8708 .120 |
|
O3 .2467 .6054 .075 |
|
O4 .8487 .4917 .271 |
|
O5 .6464 .1356 .220 |
|
O6 .4697 .2442 .075 |
|
O7 .8946 .0603 .088 |
|
O8 .2546 .7804 .120 |
|
O9 .9961 .3686 .275 |
|
|
| Download AMC data (View Text File)
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|
| |
|
NaCaAlF6 |
| |
Le Bail A, Hemon-Ribaud A, Courbion G |
| |
European Journal of Solid State and Inorganic Chemistry 35 (1998) 265-272 |
|
Structure of alpha-(NaCaAlF6) determined ab initio from |
|
conventional powder diffraction data |
|
_cod_database_code 1000149 |
|
_database_code_amcsd 0012622 |
|
8.7423 5.1927 20.35139 90 91.499 90 P2_1/c |
|
atom x y z |
|
Na1 .9768 .2543 .1781 |
|
Na2 .9681 .2734 .4413 |
|
Ca1 .6403 .2375 .3108 |
|
Ca2 .6357 .3219 .5623 |
|
Al1 .2588 .2561 .3189 |
|
Al2 .2528 .1903 .5688 |
|
F1 .6290 .6261 .4777 |
|
F2 .5863 .6137 .6397 |
|
F3 .7338 .0827 .4824 |
|
F4 .3809 .1003 .2626 |
|
F5 .1625 -.0247 .6328 |
|
F6 .1643 .4377 .3814 |
|
F7 .2357 .4669 .6229 |
|
F8 .5786 .5944 .8821 |
|
F9 .9132 .6404 .2260 |
|
F10 .7403 .0217 .2307 |
|
F11 .7551 .0334 .6259 |
|
F12 .0748 .2790 .5398 |
|
|
| Download AMC data (View Text File)
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|
| |
|
KAlF4 |
| |
Gibaud A, Le Bail A, Bulou A |
| |
Journal of Physics C: Solid State Physics 19 (1986) 4623-4633 |
|
A re-investigation of the room-temperature phase of KAlF4: evidence |
|
of antiphase domains |
|
_cod_database_code 1000125 |
|
_database_code_amcsd 0013176 |
|
5.0424 5.0424 6.1564 90 90 90 P4/mbm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0127 .0127 .0243 .0077 0 0 |
|
Al 0 0 0 .0035 .0035 .0113 0 0 0 |
|
F1 0 0 .2830 .0238 .0238 .0135 0 0 0 |
|
F2 .2984 .7984 0 .0049 .0049 .0320 -.0028 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KAlF4 |
| |
Gibaud A, Le Bail A, Bulou A |
| |
Journal of Physics C: Solid State Physics 19 (1986) 4623-4633 |
|
A re-investigation of the room-temperature phase of KAlF4: evidence |
|
of antiphase domains |
|
_cod_database_code 1000126 |
|
_database_code_amcsd 0013177 |
|
5.0431 5.0431 6.1567 90 90 90 P4/mbm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0157 .0157 .0211 .0001 0 0 |
|
Al 0 0 0 .0061 .0061 .0033 0 0 0 |
|
F1 0 0 .2843 .0324 .0324 -.0006 0 0 0 |
|
F2 .2986 .7986 0 .0058 .0058 .0333 -.0044 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KAlF4 |
| |
Gibaud A, Le Bail A, Bulou A |
| |
Journal of Physics C: Solid State Physics 19 (1986) 4623-4633 |
|
A re-investigation of the room-temperature phase of KAlF4: evidence |
|
of antiphase domains |
|
_cod_database_code 1000127 |
|
_database_code_amcsd 0013178 |
|
5.0432 5.0432 6.1573 90 90 90 P4/mbm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0160 .0160 .0199 .0024 0 0 |
|
Al 0 0 0 .0054 .0054 .0044 0 0 0 |
|
F1 0 0 .2859 .0345 .0345 -.0019 0 0 0 |
|
F2 .294 .794 0 .0128 .0128 .0352 -.0105 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
VO(HPO4)(H2O)2 |
| |
Le Bail A, Ferey G, Amoros P, Beltran Porter D, Villeneuve G |
| |
Journal of Solid State Chemistry 79 (1989) 169-176 |
|
Crystal structure of beta-VO(HPO4)(H2O)2 solved from X-Ray powder diffraction |
|
_cod_database_code 1000072 |
|
_database_code_amcsd 0013650 |
|
5.659 7.578 12.623 89.66 102.14 92.23 P-1 |
|
atom x y z |
|
V1 .8860 .2762 .3628 |
|
V2 .9087 .2197 .8621 |
|
P1 .831 .3440 .6101 |
|
P2 .847 .1605 .1070 |
|
O1 .963 .269 .713 |
|
O2 .958 .267 .219 |
|
O3 .959 .237 .023 |
|
O4 .882 .229 .509 |
|
O5 .265 .382 .903 |
|
O6 .224 .112 .406 |
|
O7 .860 .543 .5976 |
|
O8 .858 .962 .1211 |
|
OH1 .550 .3136 .603 |
|
OH2 .548 .197 .0805 |
|
Wat1 .646 .400 .3312 |
|
Wat2 .671 .099 .8364 |
|
Wat3 .726 .019 .3417 |
|
Wat4 .765 .466 .860 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K2FeF5 |
| |
Le Bail A, Desert A, Fourquet J |
| |
Journal of Solid State Chemistry 84 (1990) 408-412 |
|
Reinvestigation of the structure of K2FeF5 |
|
_cod_database_code 1000090 |
|
_database_code_amcsd 0013675 |
|
7.4059 12.8771 20.4282 90 90 90 Pbcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 0 .0729 .25 .0164 .0162 .0147 0 .0013 0 |
|
K2 0 .5374 .25 .0189 .0164 .0293 0 -.0059 0 |
|
K3 .1593 .0216 .4163 .0252 .0290 .0174 .0073 -.0020 -.0035 |
|
K4 .1472 .7881 .1634 .0257 .0247 .0235 -.0062 -.0044 .0075 |
|
K5 .4886 .2321 -.0065 .0172 .0178 .0186 .0025 .0007 -.0021 |
|
Fe1 .6684 .002 .4219 .0089 .0099 .0091 -.0003 .0010 -.0001 |
|
Fe2 .3372 .8030 .3286 .0089 .0116 .0086 -.0006 .0004 -.0001 |
|
F1 -.0059 .1986 .1406 .0293 .0187 .0220 .0090 .0103 -.0014 |
|
F2 .4957 .9046 .3767 .0214 .0218 .0246 -.0079 -.0041 -.0072 |
|
F3 0 .5 0 .0206 .0289 .0187 .0002 -.0153 .0031 |
|
F4 0 .3218 .25 .0188 .0279 .0155 0 -.0116 0 |
|
F5 .2978 .2057 .2790 .0243 .0265 .0163 .0122 .0011 -.0036 |
|
F6 .2223 .8801 .0402 .0186 .0176 .0248 -.0043 -.0014 -.0040 |
|
F7 .4724 .1098 .1119 .0324 .0219 .0325 -.0126 -.0050 -.0077 |
|
F8 .1817 .9925 .1518 .0310 .0280 .0182 .0059 .0165 .0046 |
|
F9 .1791 .9098 .5299 .0258 .0263 .0185 -.0159 -.0020 -.0038 |
|
F10 .2070 .9199 .2966 .0242 .0247 .0254 .0128 -.0013 .0044 |
|
F11 .3098 .2986 .4038 .0209 .0350 .0146 .0080 -.0094 -.0031 |
|
|
| Download AMC data (View Text File)
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|
| |
|
BaAlF5 |
| |
Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M |
| |
Journal of Solid State Chemistry 89 (1990) 282-291 |
|
Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron |
|
powder diffraction: a model for the alpha - beta - gamma transitions |
|
_cod_database_code 1000129 |
|
_database_code_amcsd 0013688 |
|
13.7168 5.6054 4.9329 90 90 90 P2_12_12_1 |
|
atom x y z |
|
Ba -.0943 .0905 .0197 |
|
Al .8348 .5981 .4362 |
|
F1 .7260 .1454 .8142 |
|
F2 .5812 .2151 .1164 |
|
F3 .8959 .3334 .5496 |
|
F4 -.0792 .5997 .1563 |
|
F5 .7511 .4099 .2258 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaAlF5 |
| |
Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M |
| |
Journal of Solid State Chemistry 89 (1990) 282-291 |
|
Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron |
|
powder diffraction: a model for the alpha - beta - gamma transitions |
|
_cod_database_code 1000130 |
|
_database_code_amcsd 0013689 |
|
5.1517 19.56659 7.5567 90 92.426 90 P2_1/n |
|
atom x y z |
|
Ba1 .2820 .0389 .7400 |
|
Ba2 .2560 .2700 .4743 |
|
Al1 .2460 .8680 .5280 |
|
Al2 .7676 .8925 .8495 |
|
F1 .9456 .4002 .8494 |
|
F2 .7470 .4830 .6195 |
|
F3 .2134 .1983 .1826 |
|
F4 .5056 .1142 .0141 |
|
F5 .4438 .4037 .7870 |
|
F6 .2670 .4543 .0587 |
|
F7 .0584 .3489 .1469 |
|
F8 .5226 .3841 .4567 |
|
F9 .5420 .3446 .0892 |
|
F10 .2749 .7882 .6440 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaAlF5 |
| |
Le Bail A, Ferey G, Mercier A, de Kozak A, Samouel M |
| |
Journal of Solid State Chemistry 89 (1990) 282-291 |
|
Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron |
|
powder diffraction: a model for the alpha - beta - gamma transitions |
|
_cod_database_code 1000131 |
|
_database_code_amcsd 0013690 |
|
5.2584 9.7298 7.3701 90 90.875 90 P2_1 |
|
atom x y z |
|
Ba1 .0105 0 .8864 |
|
Ba2 .4871 .3472 .6389 |
|
Al1 .0101 .6266 .5701 |
|
Al2 .5145 .7334 .8680 |
|
F1 .2518 .0464 .5324 |
|
F2 .2519 .2536 .9442 |
|
F3 .7654 .0361 .5553 |
|
F4 .2677 .7345 .0329 |
|
F5 .0387 .5110 .7553 |
|
F6 .5064 .9165 .8419 |
|
F7 .9916 .2619 .6009 |
|
F8 .4485 .0569 .1350 |
|
F9 .2832 .7286 .6782 |
|
F10 .7924 .7449 .7038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co3(HPO4)2(OH)2 |
| |
Pizarro J, Villeneuve G, Hagenmuller P, Le Bail A |
| |
Journal of Solid State Chemistry 92 (1991) 273-285 |
|
Synthesis, crystal structure, and magnetic properties of |
|
Co3(HPO4)2(OH)2 related to the mineral lazulite |
|
_cod_database_code 1000101 |
|
_database_code_amcsd 0013714 |
|
7.531 7.516 7.700 90 121.91 90 P2_1/n |
|
atom x y z |
|
Co1 .2244 .2734 .9806 |
|
Co2 .5 0 0 |
|
P .9973 .1170 .2635 |
|
O1 .2177 .0293 .3896 |
|
O2 .6728 .4862 .3538 |
|
O3 .0153 .2486 .1063 |
|
O4 .5432 .7317 .0997 |
|
O5 .0260 .6281 .2745 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co3(HPO4)2(OH)2 |
| |
Pizarro J, Villeneuve G, Hagenmuller P, Le Bail A |
| |
Journal of Solid State Chemistry 92 (1991) 273-285 |
|
Synthesis, crystal structure, and magnetic properties of |
|
Co3(HPO4)2(OH)2 related to the mineral lazulite |
|
_cod_database_code 1000102 |
|
_database_code_amcsd 0013715 |
|
7.5024 7.4896 7.6716 90 121.864 90 P2_1/n |
|
atom x y z |
|
Co1 .223 .273 .979 |
|
Co2 .5 0 0 |
|
P .9978 .1172 .2642 |
|
O1 .2132 .0282 .3867 |
|
O2 .6758 .4856 .3591 |
|
O3 .0181 .2480 .1079 |
|
O4 .5497 .7351 .1049 |
|
O5 .0312 .6304 .2738 |
|
H1 -.108 .3273 .027 |
|
H2 .105 .5558 .234 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaZr2F10*2H2O |
| |
Gao Y, Guery J, Le Bail A, Jacoboni C |
| |
Journal of Solid State Chemistry 98 (1992) 11-24 |
|
Synthesis,X-ray single-crystal structure determination and dehydration |
|
study of BaZr2F10*2H2O by X-ray powder thermodiffractometry |
|
_cod_database_code 1000108 |
|
_database_code_amcsd 0013734 |
|
7.8974 7.9076 14.7227 90 90 90 Pnam |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .12239 .09033 .25 .0225 .0158 .0108 -.0083 0 0 |
|
Zr .33317 .33639 .99855 .0063 .0026 .0113 -.0003 .0000 .0005 |
|
F1 .0058 .0095 .0794 .0142 .0120 .0122 .0036 -.0010 .0004 |
|
F2 .0616 .2886 -.0022 .0074 .0068 .0566 -.0006 -.0001 .0007 |
|
F3 .2872 .0663 -.0165 .0118 .0049 .0397 -.0019 .0007 .0001 |
|
F4 .2935 .2697 .1284 .0345 .0230 .0187 -.0129 .0068 .0050 |
|
F5 .2732 .3237 .8654 .0394 .0254 .0173 -.0150 -.0094 .0018 |
|
O1 .3324 .5923 .25 .0449 .0254 .0267 .0196 0 0 |
|
O2 .5031 .0602 .2259 .5 .0247 .0407 .0460 -.0029 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
AlF3 |
| |
Le Bail A, Fourquet J, Bentrup U |
| |
Journal of Solid State Chemistry 100 (1992) 151-159 |
|
t-AlF3: crystal structure determination from X-ray powder diffraction |
|
data. A new MX3 corner-sharing octahedra 3D network |
|
_cod_database_code 1000110 |
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_database_code_amcsd 0013741 |
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10.1843 10.1843 7.1738 90 90 90 *P4/nmm |
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.25 -.25 0 |
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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) |
|
Al1 0 0 0 .0131 .0131 .0163 .0043 -.0008 -.0008 |
|
Al2 .25 .9135 .3287 .0159 .0184 .0178 0 0 .0029 |
|
Al3 .25 .25 .4121 .0137 .0137 .0138 0 0 0 |
|
Al4 .25 .25 .9082 .0124 .0124 .0051 0 0 0 |
|
F1 .6216 .0524 .8390 .0182 .0174 .0154 .002 -.0001 .0044 |
|
F2 .25 .0781 .4105 .0315 .0275 .0176 0 0 -.0006 |
|
F3 .1215 .1215 .9089 .0205 .0205 .0143 -.0006 .0027 .0027 |
|
F4 .1267 .8733 .5 .0261 .0261 .0124 -.0069 .0014 .0014 |
|
F5 .75 .25 .2442 .0083 .0184 .0186 0 0 0 |
|
F6 .25 .25 .6633 .0112 .0112 .0301 0 0 0 |
|
F7 .25 .25 .1606 .0142 .0142 .0327 0 0 0 |
|
|
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Na5V2P3O14*(H2O) |
| |
Le Bail A |
| |
Journal of Solid State Chemistry 102 (1993) 281-282 |
|
On the structure of Na5V2P3O14*(H2O) |
|
_cod_database_code 1000145 |
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_database_code_amcsd 0013763 |
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6.3089 20.10379 5.1172 90 91.134 90 Cm |
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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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V .5 .84891 .5 .0061 .0088 .0119 .0002 -.0008 .0000 |
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P1 .0028 .81446 .5001 .0067 .0102 .0103 .0009 -.0001 .0002 |
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P2 .3500 0 .4582 .0078 .0098 .0116 0 -.0008 0 |
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Na1 .1687 .9142 .9905 .0497 .0186 .0182 -.0063 .0019 .0002 |
|
Na2 .7458 .7599 .0239 .0121 .0311 .0165 -.0025 -.0016 .0007 |
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Na3 .8213 0 .4045 .0103 .0928 .0425 0 .0073 0 |
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O1 .758 0 .904 .0147 .2899 .0313 0 -.0040 0 |
|
O2 .0147 .8112 .7948 .0120 .0179 .0095 -.0001 -.0010 .0008 |
|
O3 .5003 .8456 .8164 .0176 .0215 .0160 .0030 .0004 -.0003 |
|
O4 .8059 .8524 .3985 .0082 .0145 .0190 -.0001 -.0010 .0024 |
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O5 .4997 .7565 .3750 .0138 .0097 .0112 -.0023 -.0013 .0010 |
|
O6 .1961 .8504 .3887 .0083 .0126 .0148 -.0011 -.0016 .0023 |
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O7 .4979 .9404 .3882 .0099 .0099 .0225 .0011 .0020 .0033 |
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O8 .1531 0 .2846 .0043 .019 .0164 0 -.0047 0 |
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O9 .3044 0 .746 .0286 .0214 .0153 0 .0057 0 |
|
|
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|
Ba3AlF9 |
| |
Le Bail A |
| |
Journal of Solid State Chemistry 103 (1993) 287-291 |
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beta-Ba3AlF9, a complex structure determined from conventional |
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X-ray powder diffraction |
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_cod_database_code 1000104 |
|
_database_code_amcsd 0013770 |
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7.5318 14.8674 14.5732 90 90 90 Pnc2 |
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atom x y z |
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Ba1 .5101 .1449 0 |
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Ba2 .7687 .0941 .4335 |
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Ba3 .7489 .2751 .2230 |
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Ba4 .2443 .1904 .3043 |
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Ba5 .2604 .3919 .1003 |
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Ba6 0 0 .1494 |
|
Ba7 0 0 .8285 |
|
Al1 .9812 .6946 .5148 |
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Al2 .5 0 .7911 |
|
Al3 .5 0 .2001 |
|
F1 .1175 .7724 .9205 |
|
F2 .9610 .1901 .5569 |
|
F3 .7923 .7379 .4643 |
|
F4 .1351 .1918 .1130 |
|
F5 .1658 .646 .5722 |
|
F6 .0916 .4178 .4908 |
|
F7 .4334 .1144 .7961 |
|
F8 .3274 .5367 .3851 |
|
F9 .3494 .5239 .2094 |
|
F10 .6844 .9887 .2849 |
|
F11 .4754 .8755 .1818 |
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F12 .6472 .5062 .6063 |
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F13 .0772 .1550 .7531 |
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F14 .8698 .9220 .4343 |
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F15 .9198 .1264 .2723 |
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F16 .4611 .7172 .8609 |
|
F17 .4274 .8006 .4956 |
|
F18 .5 0 .5784 |
|
F19 0 0 .6168 |
|
|
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|
| |
|
Zn11(HPO3)8(OH)6 |
| |
Marcos M, Amoros P, Le Bail A |
| |
Journal of Solid State Chemistry 107 (1993) 250-257 |
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Synthesis and crystal structure of a tubular hydroxyphosphite: |
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Zn11(HPO3)8(OH)6 |
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_cod_database_code 1000115 |
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_database_code_amcsd 0013786 |
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12.872 12.872 4.9772 90 90 120 P6_3mc |
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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) |
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Zn .42918 .34856 0 .9167 .0190 .0205 .0157 .0093 -.0020 -.0029 |
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P1 .16139 .83861 .9810 .0123 .0123 .0122 .0050 .0000 .0000 |
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P2 2/3 1/3 .7538 .0092 .0092 .0152 .0046 0 0 |
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O1 .3437 .0736 .6437 .0245 .0149 .0131 .0102 -.0005 .0019 |
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O2 .1981 .8019 .7180 .0188 .0188 .0130 .0047 .0054 -.0054 |
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O3 .3987 .6013 .339 .0134 .0134 .0487 .0069 -.0011 .0011 |
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O4 .4747 .5253 .8018 .0187 .0187 .0145 .0112 .0020 -.0020 |
|
H1 .449 .551 .94 |
|
H2 .099 -.099 .93 |
|
H3 2/3 1/3 .47 |
|
|
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|
| |
|
LiSbWO6 |
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Le Bail A, Duroy H, Fourquet J |
| |
Materials Research Bulletin 23 (1988) 447-452 |
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Ab-initio structure determination of LiSbWO by X-ray powder diffraction |
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_cod_database_code 1000067 |
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_database_code_amcsd 0014323 |
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4.6664 17.4435 4.9941 90 90 90 Pbcn |
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atom x y z |
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Li 0 .0569 .25 |
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Sb 0 .7184 .25 |
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W 0 .3980 .25 |
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O1 .2146 .3652 .5684 |
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O2 .2379 .0413 .6065 |
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O3 .2562 .2069 .5755 |
|
|
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|
| |
|
LiNbWO6 |
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Fourquet J, Le Bail A, Gillet P |
| |
Materials Research Bulletin 23 (1988) 1163-1170 |
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LiNbWO6: Crystal structure of its two allotropic forms |
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_cod_database_code 1000070 |
|
_database_code_amcsd 0014336 |
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5.1562 5.1562 13.664 90 90 120 R3c |
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atom x y z occ |
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Li 0 0 .287 .5 |
|
Nb 0 0 0 .5 |
|
W 0 0 0 .5 |
|
O .03 .295 .090 |
|
|
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|
| |
|
LiNbWO6 |
| |
Fourquet J, Le Bail A, Gillet P |
| |
Materials Research Bulletin 23 (1988) 1163-1170 |
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LiNbWO6: Crystal structure of its two allotropic forms |
|
_cod_database_code 1000069 |
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_database_code_amcsd 0014337 |
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4.6818 4.6818 9.2754 90 90 90 P-42_1m |
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atom x y z |
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Li 0 .5 .418 |
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Nb 0 .5 .087 |
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W 0 .5 .726 |
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O1 .291 .791 .7712 |
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O2 .3032 .8032 .0809 |
|
O3 .2993 .7993 .3939 |
|
|
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|
| |
|
LiNbWO6 |
| |
Fourquet J, Le Bail A, Gillet P |
| |
Materials Research Bulletin 23 (1988) 1163-1170 |
|
LiNbWO6: Crystal structure of its two allotropic forms |
|
_cod_database_code 1000068 |
|
_database_code_amcsd 0014338 |
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4.6819 4.6819 9.2757 90 90 90 P-42_1m |
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atom x y z occ |
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Li 0 .5 .420 |
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Nb1 0 .5 .0901 .892 |
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W1 0 .5 .0901 .108 |
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W2 0 .5 .7305 .892 |
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Nb2 0 .5 .7305 .108 |
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O1 .293 .793 .769 |
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O2 .298 .798 .089 |
|
O3 .302 .802 .381 |
|
|
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|
| |
|
LiSbO3 |
| |
Fourquet J, Gillet P, Le Bail A |
| |
Materials Research Bulletin 24 (1989) 1207-1214 |
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Li/H topotactic exchange on LiSbO3: The series Li(1-x)HxSbO3 (0<=x<=1). |
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_cod_database_code 1000141 |
|
_database_code_amcsd 0014342 |
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4.9005 8.4892 5.1816 90 90 90 Pncn |
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atom x y z |
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Li 0 .699 .25 |
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Sb 0 .0955 .25 |
|
O1 .25 .25 .409 |
|
O2 .206 .085 .924 |
|
|
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|
| |
|
H0.6Li0.4SbO3 |
| |
Fourquet J, Gillet P, Le Bail A |
| |
Materials Research Bulletin 24 (1989) 1207-1214 |
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Li/H topotactic exchange on LiSbO3: The series Li(1-x)HxSbO3 (0<=x<=1). |
|
_cod_database_code 1000142 |
|
_database_code_amcsd 0014343 |
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4.7260 8.659 5.2306 90 90 90 Pncn |
|
atom x y z occ |
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Li 0 .717 .25 .4 |
|
Sb 0 .0970 .25 |
|
O1 .25 .25 .397 |
|
O2 .222 .0710 .929 |
|
|
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|
| |
|
H0.67Li0.33SbO3 |
| |
Fourquet J, Gillet P, Le Bail A |
| |
Materials Research Bulletin 24 (1989) 1207-1214 |
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Li/H topotactic exchange on LiSbO3: The series Li(1-x)HxSbO3 (0<=x<=1). |
|
_cod_database_code 1000143 |
|
_database_code_amcsd 0014344 |
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5.2526 4.7331 8.6322 90 90.8 90 P2_1/n |
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atom x y z |
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Sb .2517 .0111 .0971 |
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O1 .405 .299 .241 |
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O2 .942 .233 .056 |
|
O3 .410 .216 .905 |
|
|
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|
| |
|
NaRb2Al3F12 |
| |
Le Bail A, Gao Y, Fourquet J, Jacoboni C |
| |
Materials Research Bulletin 25 (1990) 831-839 |
|
Structure determination of A2NaAl3F12 (A=K,Na) |
|
_cod_database_code 1000146 |
|
_database_code_amcsd 0014346 |
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12.046 6.984 7.093 90 125.04 90 P2_1/m |
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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) |
|
Rb1 .8827 .25 .8768 .0257 .0253 .0227 0 0 .0159 |
|
Rb2 .3618 .75 .8805 .0193 .0261 .0138 0 0 .0066 |
|
Na .2450 .25 .0264 |
|
Al1 .5 .5 .5 |
|
Al2 0 0 .5 |
|
Al3 .2716 .25 .5605 |
|
F1 .5108 .25 .4333 |
|
F2 .3608 .25 .8577 |
|
F3 .0564 .75 .5623 |
|
F4 .8209 .75 .7320 |
|
F5 .6393 .0319 .7849 |
|
F6 .3849 .0648 .5831 |
|
F7 .9308 .9633 .2097 |
|
F8 .8371 .5612 .4499 |
|
|
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|
| |
|
K2NaAl3F12 |
| |
Le Bail A, Gao Y, Fourquet J, Jacoboni C |
| |
Materials Research Bulletin 25 (1990) 831-839 |
|
Structure determination of A2NaAl3F12 (A=K,Na) |
|
_cod_database_code 1000147 |
|
_database_code_amcsd 0014347 |
|
11.882 6.983 9.942 90 125.59 90 P2_1/m |
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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 .8937 .25 .9071 .0222 .0254 .0229 0 0 .0147 |
|
K2 .3581 .75 .8923 .0155 .0359 .0201 0 0 .0081 |
|
Na .2407 .25 .0312 .0144 .0137 .0127 0 0 .0082 |
|
Al1 .5 .5 .5 .0078 .0054 .0089 -.0004 .0053 .0003 |
|
Al2 0 0 .5 .0073 .0058 .0085 -.0002 .0048 .0001 |
|
Al3 .2811 .25 .5891 .0075 .0079 .0096 0 0 .0062 |
|
F1 .4984 .25 .4189 .0156 .0062 .0136 0 0 .0094 |
|
F2 .3788 .25 .8985 .0125 .0270 .0092 0 0 .0056 |
|
F3 .0582 .75 .5843 .0115 .0055 .0145 0 0 .0062 |
|
F4 .8215 .75 .7174 .0137 .0235 .0090 0 0 .0060 |
|
F5 .6510 .0405 .7849 .0120 .0127 .0115 -.0005 .0040 -.0007 |
|
F6 .3946 .0626 .6068 .0154 .0111 .0199 .0043 .0141 .0022 |
|
F7 .9490 .9565 .2112 .0187 .0125 .0104 -.0016 .0088 -.0021 |
|
F8 .8260 .5608 .4081 .0095 .0120 .0205 .0009 .0090 -.0029 |
|
|
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|
| |
|
H2Ti3O7 |
| |
Le Bail A, Fourquet J |
| |
Materials Research Bulletin 27 (1992) 75-85 |
|
Crystal structure and thermal behaviour of H2Ti3O7: a new |
|
defective ramsdellite form from Li/H exchange on Li2Ti3O7 |
|
_cod_database_code 1000112 |
|
_database_code_amcsd 0014363 |
|
9.7689 2.9212 4.6745 90 90 90 Pnma |
|
atom x y z occ |
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Ti .1329 .25 .9932 .8571 |
|
O1 .2850 .25 .7116 |
|
O2 .9618 .25 .2294 |
|
H .5127 .25 .0939 .5714 |
|
|
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|
| |
|
Ba2 Cu2.5 O7 Pd0.5 Y |
| |
Ferey G, Le Bail A, Laligant Y, Hervieu M, Raveau B, Sulpice A, Tournier R |
| |
Physica C 153 (1988) 489-490 |
|
Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The |
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oxide Y Ba2 Cu3-x Pdx Oy (x=0.5) with Pd^2+^ in square planar coordination |
|
_cod_database_code 1008378 |
|
_database_code_amcsd 0016288 |
|
3.841 3.883 11.671 90 90 90 Pmmm |
|
atom x y z occ |
|
Y1 .5 .5 .5 |
|
Ba1 .5 .5 .1841 |
|
Cu1 0 0 .3582 |
|
Cu2 0 0 0 .5 |
|
Pd1 0 0 0 .5 |
|
O1 0 0 .158 |
|
O2 0 .5 .367 |
|
O3 .5 0 .388 |
|
O4 .5 0 0 |
|
|
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|
| |
|
YBa2Cu2.5Pd0.5O7 |
| |
Ferey G, Le Bail A, Laligant Y, Hervieu M, Raveau B, Sulpice A, Tournier R |
| |
Physica C 153 (1988) 489-490 |
|
Ordered Pd2+ - Cu2+ substitution in 1.2.3. superconductor: The |
|
oxide YBa2Cu3-xPdxOy (x=0.5) with Pd2+ in square planar coordination. |
|
_cod_database_code 1000066 |
|
_database_code_amcsd 0015102 |
|
3.841 3.883 11.671 90 90 90 Pmmm |
|
atom x y z occ |
|
Y .5 .5 .5 |
|
Ba .5 .5 .1841 |
|
Cu1 0 0 .3582 |
|
Cu2 0 0 0 .5 |
|
Pd 0 0 0 .5 |
|
O1 0 0 .158 |
|
O2 0 .5 .367 |
|
O3 .5 0 .388 |
|
O4 .5 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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