|
Ca(NO3)2(H2O)2 |
| |
Leclaire A |
 |
Acta Crystallographica B30 (1974) 605-607 |
|
Identification d'un nouvel hydrate du nitrate de calcium |
|
Ca(NO3)2(H2O)2beta |
|
_cod_database_code 1001023 |
|
_database_code_amcsd 0009502 |
|
7.79 6.88 12.22 90 90.0 90 C2/c |
|
atom x y z |
|
Ca .5 .1227 .25 |
|
N .3215 .4510 .1452 |
|
O1 .2413 .3408 .2155 |
|
O2 .2532 .5931 .1089 |
|
O3 .4735 .391 .1204 |
|
Wat .4050 -.0295 .08969 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CdCl2(NaCl)2(H2O)3 |
| |
Boistelle R, Pepe G, Simon B, Leclaire A |
|
Acta Crystallographica B30 (1974) 2200-2203 |
|
Structure cristalline du sel mixte CdCl2(NaCl)2(H2O)3 |
|
_cod_database_code 1001025 |
|
_database_code_amcsd 0009514 |
|
7.89 7.89 26.52 90 90 120 R-3m |
|
atom x y z occ |
|
Cd1 0 0 0 |
|
Cd2 .5 0 0 .333 |
|
Na1 .5 0 0 .666 |
|
Cl1 .5 0 .3889 |
|
Cl2 0 0 .3889 |
|
Na2 0 0 .825 |
|
O1 .5 0 .195 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ca(NO3)2(H2O)2 |
| |
Leclaire A, Mitschler A, Monier J |
|
Acta Crystallographica B32 (1976) 1496-1499 |
|
Structure cristalline de l'hydrate Ca(NO3)2(H2O)2 alpha |
|
_cod_database_code 1001000 |
|
_database_code_amcsd 0009558 |
|
11.827 16.538 12.622 90. 90. 90. *Ccca |
|
0 .75 .75 |
|
atom x y z occ |
|
Ca1 .5 .51059 .25 |
|
Ca2 .27196 .25 .25 |
|
O1 .13048 .13275 .27624 |
|
O2 .02139 .12408 .41257 |
|
O3 .13076 .22657 .39081 |
|
N1 .0925 .15981 .36143 |
|
O4 .38141 .12587 .20372 |
|
O5 .27399 .12827 .06603 |
|
O6 .37308 .02063 .10241 |
|
N2 .34114 .0922 .12161 |
|
O7 .38771 .20739 .39638 |
|
O8 .36771 .03206 .3875 |
|
H1 .35937 .22708 .46641 .5 |
|
H2 .46675 .22846 .3911 .5 |
|
H3 .39037 .01243 .45937 .5 |
|
H4 .37458 .09228 .38943 .5 |
|
H5 .62616 .2253 .02908 .5 |
|
H6 .61546 .147 .10102 .5 |
|
H7 .61819 .02242 .03541 .5 |
|
H8 .71489 .02166 .12253 .5 |
|
|
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|
| |
|
Ca(NO3)2(H2O)1.235 |
| |
Leclaire A |
|
Acta Crystallographica B32 (1976) 1950-1953 |
|
Structure cristalline d'un nouvel hydrate du |
|
nitrate de calcium Ca(NO3)2(H2O)1.235 |
|
_cod_database_code 1001003 |
|
_database_code_amcsd 0009567 |
|
13.226 13.226 32.37 90 90 120 P6_3/m |
|
atom x y z occ |
|
Ca1 .41111 -.07433 .25 |
|
Ca2 1/3 -.33333 .11431 |
|
Ca3 .42801 .11313 .01431 |
|
Ca4 .04412 -.19792 .17426 |
|
N1 .29552 .20263 .25 |
|
O1 .21252 .22529 .25 |
|
O2 .33393 .19355 .21617 |
|
N2 1/3 -.33333 .25 |
|
O3 .26700 -.29134 .25 |
|
N3 .50282 -.13876 .17173 |
|
O4 .39442 -.18872 .17444 |
|
O5 .56515 -.0663 .19891 |
|
O6 .54863 -.16337 .14261 |
|
N4 -.33333 1/3 .02607 |
|
O7 -.42104 .34549 .02595 |
|
N5 .44627 -.11548 .06183 |
|
O8 .46231 -.20033 .05464 |
|
O9 .49774 -.02727 .03844 |
|
O10 .38342 -.12067 .09025 |
|
N6 .30244 -.03096 .17311 |
|
O11 .24876 -.09502 .20418 |
|
O12 .24390 -.03600 .14220 |
|
O13 .40915 .03251 .17477 |
|
N7 .18976 -.09055 .03130 |
|
O14 .22466 .00614 .04765 |
|
O15 .09306 .17671 .03910 |
|
O16 .25487 -.10269 .00551 |
|
N8 0 0 .19206 |
|
O17 .10129 .01576 .19146 |
|
N9 -.33333 1/3 .15701 |
|
O18 -.33333 1/3 .11837 |
|
O19 -.36892 .23586 .1706 .33 |
|
O20 -.30888 .26925 .17889 .33 |
|
O21 .13408 .13109 .11054 |
|
O22 -.14649 .29711 .08695 |
|
O23 -.08482 -.37449 .13398 |
|
O24 -.42068 .45311 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sinjarite |
 |
Leclaire A, Borel M M |
|
Acta Crystallographica B33 (1977) 1608-1610 |
|
Le dichlorure de calcium dihydrate |
|
Locality: synthetic |
|
_database_code_amcsd 0009590 |
|
5.893 7.469 12.070 90 90 90 Pbcn |
|
atom x y z |
|
Ca 0 .2157 .25 |
|
Cl -.2725 .4509 .1380 |
|
O .2645 .2107 .1082 |
|
H1 .3990 .2909 .0988 |
|
H2 .2498 .1461 .0360 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nitrocalcite |
|
Leclaire A, Monier J C |
|
Acta Crystallographica B33 (1977) 1861-1866 |
|
Liaisons hydrogene dans les cristaux de Ca(NO3)2*4H2Oalpha |
|
Locality: synthetic |
|
_database_code_amcsd 0009594 |
|
6.2786 9.1551 14.8999 90 106.22 90 P2_1/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .32775 .41024 .36704 .01149 .00516 .00190 -.00027 .00139 -.00029 |
|
N1 .07165 .37196 .16956 .01428 .00680 .00242 -.00158 .00175 -.00057 |
|
O11 .05757 .48374 .21718 .02769 .00679 .00267 .00346 .00074 -.00073 |
|
O12 .18733 .26869 .21202 .02296 .00587 .00389 .00125 .00200 -.00024 |
|
O13 -.02525 .36516 .08576 .02321 .01469 .00220 -.00092 .00054 -.00148 |
|
N2 .48048 .73285 .40676 .01436 .00534 .00223 -.00070 .00197 .00031 |
|
O21 .54009 .62111 .45857 .02457 .00503 .00236 -.00094 .00084 .00061 |
|
O22 .54900 .85477 .43477 .02875 .00510 .00386 -.00325 .00196 .00003 |
|
O23 .35068 .71221 .32758 .01701 .00897 .00226 .00007 .00088 .00016 |
|
Ow1 .59973 .46279 .28249 .02180 .00768 .00393 -.00284 .00500 -.00141 |
|
Ow2 .03795 .53620 .41525 .02289 .00698 .00359 .00322 .00476 .00131 |
|
Ow3 .08003 .22224 .39698 .02946 .00722 .00310 -.00411 .00227 -.00032 |
|
Ow4 .57447 .19691 .38527 .03691 .01251 .00548 .01060 .00856 .00337 |
|
H11 .6203 .3934 .2512 3.19 |
|
H12 .5884 .5413 .2489 5.44 |
|
H21 .0252 .6130 .4109 3.62 |
|
H22 .0745 .5148 .4697 .5 3.81 |
|
H23 -.1226 .5006 .3575 .5 5.02 |
|
H31 .0765 .1437 .3661 3.95 |
|
H32 .1411 .1855 .4506 3.42 |
|
H41 .5789 .1456 .4220 4.28 |
|
H42 .7103 .2093 .3861 6.37 |
|
|
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|
| |
|
Br2CaH12O6 |
| |
Leclaire A, Borel M |
|
Acta Crystallographica B33 (1977) 2938-2940 |
|
Le dichlorure et le dibromure de calcium hexahydrates |
|
_cod_database_code 1001011 |
|
_database_code_amcsd 0009606 |
|
8.164 8.164 4.016 90 90 120 P321 |
|
atom x y z |
|
Ca1 0 0 0 |
|
Br1 1/3 2/3 .4435 |
|
O1 -.2065 0 .5 |
|
O2 .3021 0 0 |
|
H1 -.2192 .1131 .4925 |
|
H2 .4233 .1039 -.0791 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Antarcticite |
|
Leclaire A, Borel M |
|
Acta Crystallographica B33 (1977) 2938-2940 |
|
Le dichlorure et le dibromure de calcium hexahydrates |
|
_cod_database_code 1001770 |
|
_database_code_amcsd 0009607 |
|
7.876 7.876 3.954 90 90 120 P321 |
|
atom x y z |
|
Ca1 0 0 0 |
|
Cl1 2/3 1/3 .4251 |
|
O1 -.2125 0 .5 |
|
O2 .3112 0 0 |
|
H1 -.2257 .1173 .5078 |
|
H2 .4368 .1076 .0807 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ca Cl H4 N O5 |
| |
Leclaire A, Borel M |
|
Acta Crystallographica B34 (1978) 902-904 |
|
Identification et structure du chlorure nitrate de calcium dihydrate |
|
_cod_database_code 1001019 |
|
_database_code_amcsd 0009627 |
|
9.052 6.676 19.797 90 90 90 Pbca |
|
atom x y z |
|
Ca1 -.44610 .45016 .15445 |
|
Cl1 -.54426 .77308 .08206 |
|
O1 -.47087 .17955 .24714 |
|
O2 -.29772 -.02586 .27703 |
|
O3 -.27803 .14700 .18346 |
|
N1 -.34741 .09732 .23653 |
|
O4 -.60756 .23829 .09759 |
|
O5 -.30172 .39700 .05623 |
|
H1 -.7001 .2556 .0980 |
|
H2 -.5875 .1203 .0890 |
|
H3 -.2124 .3519 .0543 |
|
H4 -.3497 .3727 .0199 |
|
|
| Download AMC data (View Text File)
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|
| |
|
As3 Cd2 I |
| |
Rebbah A, Leclaire A, Yazbeck J, Deschanvres A |
|
Acta Crystallographica B35 (1979) 2197-2199 |
|
Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I |
|
_cod_database_code 1001837 |
|
_database_code_amcsd 0009689 |
|
8.436 9.594 7.952 90 100.65 90 Cc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
I1 .2437 .37342 .0341 .00485 .00310 .01189 -.00037 .00173 -.00025 |
|
Cd1 0 .1451 0 .00563 .00414 .00816 .00114 .00224 .00022 |
|
Cd2 .4907 .1432 .0807 .00558 .00462 .00877 -.00191 .00179 .00053 |
|
As1 .1203 .0479 .3176 .00456 .00368 .00448 .00075 .00052 .00046 |
|
As2 -.2582 .2905 .0390 .00338 .00243 .00584 -.00010 .00127 .00017 |
|
As3 .3693 .0469 -.2427 .00384 .00254 .00595 .00123 .00144 .00055 |
|
|
| Download AMC data (View Text File)
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|
| |
|
As Cd2 Cl2 |
| |
Rebbah A, Yazbeck J, Leclaire A, Deschanvres A |
|
Acta Crystallographica B36 (1980) 771-773 |
|
Structure du Dichlorure d'Arsenic et de Dicadmium |
|
_cod_database_code 1001161 |
|
_database_code_amcsd 0009706 |
|
7.858 9.193 8.189 90 119.95 90 P2_1/c |
|
atom x y z |
|
Cl1 .2456 -.0273 .1966 |
|
Cl2 .4187 .3051 .4212 |
|
Cd1 .03728 .19805 .20516 |
|
Cd2 -.44076 .08352 .26177 |
|
As1 -.07164 .11681 .43729 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tachyhydrite |
|
Leclaire A, Borel M, Monier J |
|
Acta Crystallographica B36 (1980) 2734-2735 |
|
Structure de la tachydrite |
|
_cod_database_code 1001774 |
|
_database_code_amcsd 0009719 |
|
8.215 8.215 8.215 76.04 76.04 76.04 R-3 |
|
atom x y z |
|
Ca1 0 0 0 |
|
Cl1 .27068 .16138 -.15443 |
|
Mg1 .32405 .32405 .32405 |
|
O1 -.48186 .20142 .45471 |
|
O2 .44369 .18449 .13688 |
|
H1 .504 .155 .541 |
|
H2 -.386 .193 .401 |
|
H3 .388 .172 .0061 |
|
H4 .525 .104 .137 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaCl2*4H2O |
| |
Leclaire A, Borel M, Monier J |
|
Acta Crystallographica B36 (1980) 2757-2759 |
|
La Forme gamma du Dichlorure de Calcium Tetrahydrate |
|
_cod_database_code 1001110 |
|
_database_code_amcsd 0009723 |
|
6.1387 7.6669 8.9014 90 111.00 90 P2_1/c |
|
atom x y z |
|
Ca1 0 0 0 |
|
Cl1 .29901 .27899 .07381 |
|
O1 .31106 -.19653 .07661 |
|
O2 .00429 -.00152 .26223 |
|
H1 .413 .218 .170 |
|
H2 .407 -.220 .014 |
|
H3 .096 .057 .334 |
|
H4 -.103 -.037 .302 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cd2 Cl6 H24 Ni O12 |
| |
Leclaire A, Borel M |
|
Acta Crystallographica B36 (1980) 3088-3090 |
|
Structure de l'Hexachlorure de Dicadmium et de Nickel Dodecahydrate |
|
_cod_database_code 1001169 |
|
_database_code_amcsd 0009726 |
|
24.4219 22.3429 7.5416 90 90 90 Fdd2 |
|
atom x y z |
|
Cd1 .24622 .00365 0 |
|
Ni1 .25 .25 .21648 |
|
Cl1 .30506 .05522 .25095 |
|
Cl2 .28987 .06805 -.25000 |
|
Cl3 .16767 .08018 .05064 |
|
O1 .32005 -.06301 -.03829 |
|
O2 .17013 .22183 .23042 |
|
O3 .26691 .18910 .02849 |
|
O4 .26828 .18748 .41027 |
|
O5 .34427 -.15285 .19255 |
|
O6 .31748 .22600 -.27721 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cd4 Cl10 H20 Ni O10 |
| |
Leclaire A, Borel M |
|
Acta Crystallographica B36 (1980) 3090-3093 |
|
Structure du Decachlorure de Tetracadmium et de Nickel Monohydrate |
|
_cod_database_code 1001170 |
|
_database_code_amcsd 0009727 |
|
6.634 12.008 16.080 90 108.68 90 P2_1/c |
|
atom x y z |
|
Cd1 -.19248 .01811 .06826 |
|
Cd2 .39289 .02565 .19262 |
|
Ni1 0 0 .5 |
|
Cl1 -.55012 .12614 .04764 |
|
Cl2 -.26218 -.07994 .19896 |
|
Cl3 -.13625 .11201 -.07188 |
|
Cl4 .06808 .15468 .17118 |
|
Cl5 .35924 -.09234 .31798 |
|
O1 .59556 .17114 .27304 |
|
O2 .16920 .13620 .55796 |
|
O3 -.02112 .06567 .37677 |
|
O4 -.27144 .07914 .49991 |
|
O5 .34758 .17785 .39963 |
|
H1 .585 .240 .248 |
|
H2 .664 .163 .311 |
|
H3 .139 .197 .572 |
|
H4 .305 .129 .604 |
|
H5 -.043 .014 .347 |
|
H6 .073 .105 .380 |
|
H7 -.321 .076 .552 |
|
H8 -.347 .102 .459 |
|
H9 .368 .233 .437 |
|
H10 .359 .219 .363 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cd Cl6 H24 Ni2 O12 |
| |
Leclaire A, Borel M |
|
Acta Crystallographica B38 (1982) 234-236 |
|
Structure de l'Hexachlorure de Cadmium et de Dinckel Dodecahydrate |
|
_cod_database_code 1001210 |
|
_database_code_amcsd 0009751 |
|
9.9509 9.9509 11.2393 90 90 120 P3 |
|
atom x y z |
|
Cd1 0 0 0 |
|
Cd2 1/3 -.3333 .53198 |
|
Ni1 0 0 .51143 |
|
Ni2 -.3333 1/3 .12631 |
|
Ni3 -.3333 1/3 .61363 |
|
Ni4 1/3 -.3333 .03245 |
|
Cl1 .57120 -.27585 2/3 |
|
Cl2 .39886 -.51250 .40088 |
|
Cl3 .16356 .23421 .14679 |
|
Cl4 .25604 .11341 -.12183 |
|
O1 -.40516 .44971 .01590 |
|
O2 -.25115 .22163 .23263 |
|
O3 -.46463 .39332 .71865 |
|
O4 -.19862 .28281 .50350 |
|
O5 .38568 -.14255 .13958 |
|
O6 .19071 -.29121 -.07330 |
|
O7 -.14399 .04696 .61376 |
|
O8 .04737 .19012 .40919 |
|
H1 -.322 .535 -.029 |
|
H2 -.439 .524 .033 |
|
H3 -.236 .156 .224 |
|
H4 -.318 .162 .271 |
|
H5 -.543 .319 .751 |
|
H6 -.491 .449 .732 |
|
H7 -.098 .373 .463 |
|
H8 -.187 .192 .526 |
|
H9 .312 -.130 1/6 |
|
H10 .410 -.158 .20 |
|
H11 .239 -.239 -.116 |
|
H12 .090 -.376 -.102 |
|
H13 -.212 -.052 .645 |
|
H14 -.104 .100 .696 |
|
H15 .115 .265 .407 |
|
H16 .033 .189 .355 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mo3 O25 P5.8 Rb Si2 |
| |
Leclaire A, Monier J, Raveau B |
|
Acta Crystallographica B40 (1984) 180-185 |
|
A molybdosilicophosphate with an intersecting - tunnel structure, which |
|
exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl) |
|
_cod_database_code 1001852 |
|
_database_code_amcsd 0009803 |
|
8.2905 8.2905 17.4390 90 90 120 P-31c |
|
atom x y z occ |
|
Mo1 1/3 -.3333 .02239 |
|
Mo2 -.3333 1/3 .25 |
|
Rb1 1/3 -.3333 .25 |
|
P1 .37854 .32971 .11067 .97 |
|
Si1 0 0 .09078 |
|
O1 .11371 -.40782 .09504 |
|
O2 -.18867 .24728 .45370 |
|
O3 .46868 .33401 .18721 |
|
O4 0 0 0 |
|
O5 .03300 -.16308 .12389 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mo3 O25 P5.8 Si2 Tl |
| |
Leclaire A, Monier J, Raveau B |
|
Acta Crystallographica B40 (1984) 180-185 |
|
A molybdosilicophosphate with an intersecting - tunnel structure, which |
|
exhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl) |
|
_cod_database_code 1001853 |
|
_database_code_amcsd 0009804 |
|
8.2832 8.2832 17.4343 90 90 120 P-31c |
|
atom x y z occ |
|
Mo1 1/3 -.3333 .02220 |
|
Mo2 -.3333 1/3 .25 |
|
Tl1 1/3 -.3333 .25 |
|
P1 .37818 .32978 .11045 .97 |
|
Si1 0 0 .09101 |
|
O1 .11354 -.40731 .09473 |
|
O2 -.19013 .24785 .45347 |
|
O3 .46868 .33401 .18721 |
|
O4 0 0 0 |
|
O5 .03358 -.16436 .12344 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Letovicite |
|
Leclaire A, Ledesert M, Monier J, Daoud A, Damak M |
|
Acta Crystallographica B41 (1985) 209-213 |
|
Structure du disulfate acide de triammonium. Une redetermination. |
|
Relations des chaines de liaisons hydrogene avec la morphologie et la |
|
conductivite eletrique |
|
_cod_database_code 1001784 |
|
_database_code_amcsd 0009806 |
|
15.435 5.865 10.1696 90 101.829 90 C2/c |
|
atom x y z occ |
|
S1 .11418 .21828 .46135 |
|
N1 .5 .23039 .25 |
|
N2 .19893 .27573 .15266 |
|
O1 .01415 .18463 .44256 |
|
O2 .15024 .22318 .60589 |
|
O3 .12909 .43451 .39838 |
|
O4 .14906 .02625 .39784 |
|
H1 -.001 .047 .479 .5 |
|
H2 .476 .150 .191 |
|
H3 .461 .304 .276 |
|
H4 .186 .284 .228 |
|
H5 .193 .153 .113 |
|
H6 .257 .31 .164 |
|
H7 .175 .389 .112 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Br6 H24 Mg Mn2 O12 |
| |
Leclaire A |
|
Acta Crystallographica C41 (1985) 169-170 |
|
Structure de l'hexabromure de magnesium et de dimanganese dodecahydrate |
|
Mg Mn2 Br6 (H2 O)12 |
|
_cod_database_code 1001330 |
|
_database_code_amcsd 0010004 |
|
13.477 10.031 8.428 90 110.966 90 C2/m |
|
atom x y z |
|
Br1 .15785 .19363 .1484 |
|
Br2 .35154 0 .5357 |
|
Mn1 .29879 0 .2011 |
|
Mg1 0 0 .5 |
|
O1 .4224 .1534 .2305 |
|
O2 .2692 0 -.0752 |
|
O3 .1128 .1439 .5308 |
|
O4 .0310 0 .7564 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cs Mo3 O25 P5.8 Si2 |
| |
Leclaire A, Monier J, Raveau B |
|
Acta Crystallographica C41 (1985) 1719-1720 |
|
Structure of Cs Mo3 P5.8 Si2 O25 |
|
_cod_database_code 1001334 |
|
_database_code_amcsd 0010018 |
|
8.2642 8.2642 17.559 90 90 120 P-31c |
|
atom x y z occ |
|
Mo1 1/3 -.3333 .02137 |
|
Mo2 -.3333 1/3 .25 |
|
Cs1 1/3 -.3333 .25 |
|
P1 .37931 .32974 .11024 .967 |
|
Si1 0 0 .09030 |
|
O1 .11095 -.41158 .09285 |
|
O2 -.19291 .24313 .45308 |
|
O3 .46617 .33466 .18691 |
|
O4 0 0 0 |
|
O5 .03544 -.16229 .12292 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K Mo2 O12 P3 |
| |
Leclaire A, Raveau B |
|
Acta Crystallographica C44 (1988) 226-229 |
|
Small atomic displacements in the molybdenophosphates |
|
AMo2P3O12 (A = K, Rb, Tl) |
|
_cod_database_code 1001349 |
|
_database_code_amcsd 0010063 |
|
17.6398 9.1761 12.3000 90 90 90 Pbnm |
|
atom x y z |
|
Mo1 .12134 .02863 .10175 |
|
Mo2 .12450 .47391 .60141 |
|
K1 .10031 .66689 .25 |
|
K2 .08105 .84247 .75 |
|
P1 .01489 .74720 .00178 |
|
P2 .20556 .35957 .12961 |
|
P3 .19862 .12906 .63085 |
|
O1 .10472 .02559 .25 |
|
O2 .10652 .48839 .75 |
|
O3 .05640 -.15278 .08164 |
|
O4 .07186 .66286 .56816 |
|
O5 .15340 .45462 .43975 |
|
O6 .14505 .03630 -.06255 |
|
O7 .19308 .19962 .11840 |
|
O8 .18794 .29250 .62266 |
|
O9 .21839 .59600 .61991 |
|
O10 .21117 -.11109 .11836 |
|
O11 .03343 .16459 .07897 |
|
O12 .02990 .35452 .57243 |
|
O13 .17997 .40904 .25 |
|
O14 .17094 .08079 .75 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O12 P3 Rb |
| |
Leclaire A, Raveau B |
|
Acta Crystallographica C44 (1988) 226-229 |
|
Small atomic displacements in the molybdenophosphates |
|
AMo2P3O12 (A = K, Rb, Tl) |
|
_cod_database_code 1001350 |
|
_database_code_amcsd 0010064 |
|
8.8314 9.2368 12.3051 90 90 90 Pbcm |
|
atom x y z |
|
Mo1 .24652 .02802 .10087 |
|
Rb1 -.18821 .16311 .25 |
|
P1 -.02482 .25 0 |
|
P2 .40860 .36033 .12994 |
|
O1 .21299 .01666 .25 |
|
O2 .12278 -.14951 .06757 |
|
O3 .30063 .04952 -.06219 |
|
O4 .38755 .19860 .12234 |
|
O5 .42622 -.10685 .11402 |
|
O6 .07001 .16336 .08040 |
|
O7 .36130 .41003 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K Mo2 O12 P3 |
| |
Leclaire A, Raveau B |
|
Acta Crystallographica C44 (1988) 226-229 |
|
Small Atomic Displacements in the Molybdenophospates A Mo2 P3 O12 |
|
(A= K, Rb, Tl) |
|
_cod_database_code 1001361 |
|
_database_code_amcsd 0010065 |
|
17.6398 9.1761 12.3000 90 90 90 Pbnm |
|
atom x y z |
|
Mo1 .12134 .02863 .10175 |
|
Mo2 .12450 .47391 .60141 |
|
K1 .10031 .66689 .25 |
|
K2 .08105 .84247 .75 |
|
P1 .01489 .74720 .00178 |
|
P2 .20556 .35957 .12961 |
|
P3 .19862 .12906 .63085 |
|
O1 .10472 .02559 .25 |
|
O2 .10652 .48839 .75 |
|
O3 .05640 -.15278 .08164 |
|
O4 .07186 .66286 .56816 |
|
O5 .15340 .45462 .43975 |
|
O6 .140510 .03630 -.06255 |
|
O7 .19308 .19962 .11840 |
|
O8 .18794 .29250 .62266 |
|
O9 .21839 .59600 .61991 |
|
O10 .21117 -.11109 .11836 |
|
O11 .03343 .16459 .07897 |
|
O12 .02990 .35452 .57243 |
|
O13 .17997 .40904 .25 |
|
O14 .17094 .08079 .75 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O12 P3 Rb |
| |
Leclaire A, Raveau B |
|
Acta Crystallographica C44 (1988) 226-229 |
|
Small Atomic Displacements in the Molybdenophospates A Mo2 P3 O12 |
|
(A= K, Rb, Tl) |
|
_cod_database_code 1001362 |
|
_database_code_amcsd 0010066 |
|
8.8314 9.2368 12.3051 90 90 90 Pbcm |
|
atom x y z |
|
Mo1 .24652 .02802 .10087 |
|
Rb1 -.18821 .16311 .25 |
|
P1 -.02482 .25 0 |
|
P2 .40860 .36033 .12994 |
|
O1 .21299 .01666 .25 |
|
O2 .12278 -.14951 .06757 |
|
O3 .30063 .04952 -.06219 |
|
O4 .38755 .19860 .12234 |
|
O5 .42622 -.10685 .11402 |
|
O6 .07001 .16336 .08040 |
|
O7 .36130 .41003 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo4 O25 P6 Si2 |
| |
Leclaire A, Lamire M, Raveau B |
|
Acta Crystallographica C44 (1988) 1181-1184 |
|
Mo4 P6 Si2 O25, an Mo(^III^) phosphosilicate closely related to |
|
V3 P5 Si O19: oxygen non-stoichiometry in silicophosphates. |
|
_cod_database_code 1001363 |
|
_database_code_amcsd 0010071 |
|
14.705 14.705 7.3986 90 90 120 P-3 |
|
atom x y z |
|
Mo1 .33924 .34042 .07322 |
|
Mo2 .32866 .32620 .42460 |
|
P1 .4368 .1886 .2501 |
|
P2 .0856 .2301 .2470 |
|
P3 .1036 -.4776 .2550 |
|
Si1 0 0 .2895 |
|
Si2 1/3 -.3333 .2155 |
|
Si3 -.3333 1/3 .2163 |
|
O1 .2063 .3018 .2422 |
|
O2 .2521 .2184 -.0920 |
|
O3 .3646 .2369 .2390 |
|
O4 .4747 .3786 -.0710 |
|
O5 .4303 .4598 .2674 |
|
O6 .3026 .4364 -.0762 |
|
O7 .2326 .1891 -.4313 |
|
O8 .4545 .3624 -.4115 |
|
O9 .2897 .4122 -.417 |
|
O10 .0691 .1177 .2098 |
|
O11 0 0 .5 |
|
O12 .4057 -.2155 .282 |
|
O13 -.2852 .2638 .285 |
|
O14 -.3333 1/3 .0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nb2(PO4)3 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
|
Acta Crystallographica C45 (1989) 699-701 |
|
A mixed-valence niobium phosphate with an empty nasicon structure: Nb2(PO4)3 |
|
_cod_database_code 1001855 |
|
_database_code_amcsd 0010075 |
|
8.6974 8.6974 22.12299 90 90 120 R-3c |
|
atom x y z |
|
Nb1 0 0 .14131 |
|
P1 .2821 0 .25 |
|
O1 .1692 -.0289 .1943 |
|
O2 .2012 .1704 .0916 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo O7 P2 Rb |
| |
Riou D, Leclaire A, Grandin A, Raveau B |
|
Acta Crystallographica C45 (1989) 989-991 |
|
Structure of a diphosphate of trivalent molybdenum Rb Mo P2 O7 |
|
_cod_database_code 1001391 |
|
_database_code_amcsd 0010078 |
|
7.5237 10.3537 8.3998 90 105.8320 90 P2_1/c |
|
atom x y z |
|
Mo1 .23554 .60004 .75928 |
|
Rb1 .18674 .31780 .05344 |
|
P1 .4375 .6358 .1904 |
|
P2 .1309 .9015 .8272 |
|
O1 .3325 .5645 .3102 |
|
O2 .0810 .7326 .2546 |
|
O3 .6312 .5796 .2361 |
|
O4 .1378 .5914 .5050 |
|
O5 .3242 .6047 .0182 |
|
O6 .0017 .4996 .2222 |
|
O7 .4491 .7786 .2350 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K Mo O12 P3 W |
| |
Benmoussa A, Leclaire A, Grandin A, Raveau B |
|
Acta Crystallographica C45 (1989) 1277-1279 |
|
K Mo W P3 O12, a tunnel structure of the K Mo2 P3 O12 - type |
|
_cod_database_code 1001393 |
|
_database_code_amcsd 0010080 |
|
8.8180 9.1574 12.3836 90 90 90 Pbcm |
|
atom x y z occ |
|
Mo1 .24595 .02674 .10083 .5 |
|
W1 .24595 .02674 .10083 .5 |
|
K1 -.1788 .1620 .25 |
|
P1 -.0299 .25 0 |
|
P2 .4042 .3660 .1310 |
|
O1 .2071 .0184 .25 |
|
O2 .1279 -.1586 .0744 |
|
O3 .30128 .0411 -.0620 |
|
O4 .3804 .2040 .1204 |
|
O5 .4309 -.1031 .1204 |
|
O6 .0621 .1536 .0749 |
|
O7 .3526 .4138 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K2Mo3AlP8O28 |
| |
Leclaire A, Borel M M, Grandin A, Raveau B |
|
Acta Crystallographica C46 (1990) 1368-1370 |
|
K2Mo3AlP8O28: a tunnel structure isotypic with Na0.5MoP2O7 |
|
_database_code_amcsd 0010163 |
|
4.8171 7.133 7.998 90.53 92.95 105.18 P-1 |
|
atom x y z occ Biso |
|
Mo1 0 0 0 .97 |
|
Mo .5 .5 .5 .5 .65 |
|
Al .5 .5 .5 .5 .65 |
|
K 0 0 .5 3.3 |
|
P1 -.3795 .2417 .1953 .65 |
|
P2 .0161 -.3816 .2532 .65 |
|
O1 -.190 .102 .186 .8 |
|
O2 .094 -.201 .153 1.2 |
|
O3 .368 .192 .071 .9 |
|
O4 .155 .351 .597 1.0 |
|
O5 .278 .550 .305 .9 |
|
O6 .544 .260 .375 1.0 |
|
O7 -.197 .450 .138 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K0.75MoNbP3O12 |
| |
Leclaire A, Borel M M, Grandin A, Raveau B |
|
Acta Crystallographica C46 (1990) 1381-1383 |
|
Non-stoichiometry in the KMo2P3O12-tunnel structure: |
|
the oxide K0.75MoNbP3O12 |
|
_database_code_amcsd 0010168 |
|
8.8518 9.1453 12.5174 90 90 90 Pbcm |
|
atom x y z occ Biso |
|
Mo .24695 .02586 .10063 .5 .68 |
|
Nb .24695 .02586 .10063 .5 .68 |
|
K -.17042 .15917 .25 .75 5.15 |
|
P1 -.02884 .25000 0 .69 |
|
P2 .40255 .36752 .13221 .74 |
|
O1 .20537 .01597 .25000 1.21 |
|
O2 .12745 -.15602 .07173 1.62 |
|
O3 .30155 .04000 -.06273 1.45 |
|
O4 .37812 .20556 .12177 1.55 |
|
O5 .43106 -.10142 .12188 1.65 |
|
O6 .06527 .15356 .07317 1.46 |
|
O7 .35151 .41444 .25 1.04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KMo2P3O13 |
| |
Leclaire A, Borel M M, Grandin A, Raveau B |
|
Acta Crystallographica C46 (1990) 2009-2011 |
|
Structure of a molybdenum(V) phosphate Beta-KMo2P3O13 |
|
_database_code_amcsd 0010199 |
|
9.701 18.848 6.389 90 106.96 90 P2_1/c |
|
atom x y z occ Biso |
|
Mo1 .06417 .16238 .38290 .520 |
|
Mo2 .61627 .37300 .18747 .518 |
|
P1 .2970 .59086 .2686 .64 |
|
P2 .3053 .46506 .0082 .58 |
|
P3 -.0343 .32612 .3404 .59 |
|
K1 .0521 .0034 -.0242 .5 4.50 |
|
K2 .3615 .1648 .0416 .5 4.38 |
|
O1 .2141 .2106 .4483 1.21 |
|
O2 .0605 .1522 .0685 .93 |
|
O3 .0528 .1512 .6864 1.04 |
|
O4 .5127 .0632 .4154 .83 |
|
O5 -.0708 .2474 .3228 .95 |
|
O6 -.1395 .1066 .2804 1.12 |
|
O7 .5773 .2874 .1931 1.58 |
|
O8 .6249 .3715 -.1270 .88 |
|
O9 .6171 .4000 .4936 .89 |
|
O10 .8296 .3706 .2885 1.11 |
|
O11 .4079 .4036 .0837 .96 |
|
O12 .6573 .4856 .1502 .87 |
|
O13 .3087 .5073 .2258 .89 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K O7 P2 V |
| |
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 424-425 |
|
Structure of KVP2O7 |
|
_cod_database_code 1001430 |
|
_database_code_amcsd 0010247 |
|
7.3686 10.0527 8.1874 90 106.580 90 P2_1/c |
|
atom x y z |
|
V1 .23510 .10036 .26134 |
|
P1 .13510 .40356 .33024 |
|
P2 .44366 .36225 .19165 |
|
K1 .82177 .17838 .44649 |
|
O1 .1445 .0908 .0151 |
|
O2 .3213 .1077 .5136 |
|
O3 -.0025 .0050 .2788 |
|
O4 .4554 .2162 .2413 |
|
O5 .3591 -.0792 .2689 |
|
O6 .0831 .2650 .2556 |
|
O7 .3425 .4385 .3158 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nb9 O25 P |
| |
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 849-850 |
|
Redetermination of the structure of PNb9O25 |
|
_cod_database_code 1001529 |
|
_database_code_amcsd 0010248 |
|
15.639 15.639 3.8317 90 90 90 I4/m |
|
atom x y z occ |
|
Nb1 0 0 .043 .5 |
|
Nb2 .1086 .2178 0 |
|
Nb3 .3291 .1158 0 |
|
P1 .5 0 .25 .5 |
|
O1 .0461 .115 0 |
|
O2 .2204 .1733 0 |
|
O3 .1557 .3553 0 |
|
O4 .2852 .0112 0 |
|
O5 .4491 .0685 0 |
|
O6 .3872 .2469 0 |
|
O7 0 0 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K O25 P6 Si2 Ti3 |
| |
Benmoussa A, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 936-938 |
|
Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25 |
|
and Cs Ti3 P6 Si2 O25 |
|
_cod_database_code 1001857 |
|
_database_code_amcsd 0010252 |
|
8.2648 8.2648 17.03799 90 90 120 P-31c |
|
atom x y z |
|
K1 1/3 2/3 .25 |
|
Ti1 1/3 2/3 .02516 |
|
Ti2 2/3 1/3 .25 |
|
P1 .38255 .3315 .11022 |
|
Si1 0 0 .09281 |
|
O1 .1190 .5991 .0953 |
|
O2 .8132 .2566 .4576 |
|
O3 .4784 .3386 .1865 |
|
O4 0 0 0 |
|
O5 .0235 .8310 .1264 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cs O25 P6 Si2 Ti3 |
| |
Benmoussa A, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 936-938 |
|
Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25 |
|
and Cs Ti3 P6 Si2 O25 |
|
_cod_database_code 1001858 |
|
_database_code_amcsd 0010253 |
|
8.2145 8.2145 17.24899 90 90 120 P-31c |
|
atom x y z |
|
Cs1 1/3 2/3 .25 |
|
Ti1 1/3 2/3 .02293 |
|
Ti2 2/3 1/3 .25 |
|
P1 .38368 .3311 .10965 |
|
Si1 0 0 .09176 |
|
O1 .1147 .5926 .0906 |
|
O2 .8056 .2473 .4552 |
|
O3 .4789 .3420 .1861 |
|
O4 0 0 0 |
|
O5 .0278 .8322 .1259 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O13 P3 Tl |
| |
Costentin G, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 1136-1138 |
|
Stucture of beta-TlMo2P3O13 |
|
_cod_database_code 1001463 |
|
_database_code_amcsd 0010255 |
|
9.7536 19.0640 6.3945 90 107.099 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .0643 .16279 .3898 |
|
Mo2 .6174 .37407 .1872 |
|
P1 .2939 .5896 .2658 |
|
P2 .3050 .4652 .0077 |
|
P3 -.0344 .3246 .3445 |
|
Tl1 .0278 .0001 -.0143 .5 |
|
Tl2 .3576 .1590 .0415 .5 |
|
O1 .215 .2098 .456 |
|
O2 .061 .1546 .075 |
|
O3 .051 .1520 .695 |
|
O4 .154 .0641 .428 |
|
O5 -.069 .2467 .328 |
|
O6 -.136 .1071 .284 |
|
O7 .572 .2900 .187 |
|
O8 .626 .3720 .870 |
|
O9 .621 .3997 .493 |
|
O10 .830 .3674 .290 |
|
O11 .411 .4066 .078 |
|
O12 .666 .4840 .150 |
|
O13 .306 .5068 .226 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K O5 P V |
| |
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 1138-1141 |
|
KVPO5, an intersecting tunnel structure closely related to the |
|
hexagonal tungsten bronze |
|
_cod_database_code 1001464 |
|
_database_code_amcsd 0010256 |
|
12.7640 10.5153 6.3648 90 90 90 Pn2_1a |
|
atom x y z |
|
V1 .12417 .25 -.0038 |
|
V2 .24842 .49719 .2750 |
|
P1 .18046 .2337 .4976 |
|
P2 -.0028 .4879 .1681 |
|
K1 .3806 .4332 .7812 |
|
K2 .3971 .1794 .2057 |
|
O1 .1119 .2051 .3054 |
|
O2 .1104 .2622 .6866 |
|
O3 .0092 .3683 .0278 |
|
O4 .0182 .1021 -.0232 |
|
O5 .2272 .1032 -.0395 |
|
O6 .2202 .3538 .0334 |
|
O7 .3991 .4666 .1950 |
|
O8 .2474 .6177 .0373 |
|
O9 .0931 .5047 .3109 |
|
O10 .2557 .3449 .4521 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Co0.92 Mg1.08 O7 P2 |
| |
Riou D, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 1583-1585 |
|
Structure of a cobalt magnesium diphosphate: (MgxCo1-x)2P2O7 |
|
_cod_database_code 1001465 |
|
_database_code_amcsd 0010262 |
|
6.977 8.330 9.032 90 113.74 90 P2_1/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .7329 .07039 .1097 .54 .0066 .0065 .0071 -.0008 .0027 -.0008 |
|
Co1 .7329 .07039 .1097 .46 .0066 .0065 .0071 -.0008 .0027 -.0008 |
|
Mg2 .7989 .44150 .17327 .54 .0083 .0063 .0100 .0000 .0051 .0000 |
|
Co2 .7989 .44150 .17327 .46 .0083 .0063 .0100 .0000 .0051 .0000 |
|
P1 .0311 .2268 .46732 .0043 .0049 .0034 .0003 .0015 .0007 |
|
P2 .4423 .2672 .2599 .0048 .0051 .0053 -.0008 .0028 -.0015 |
|
O1 .2495 .3273 .1008 .0049 .014 .0087 .0001 -.0017 -.0010 |
|
O2 .0511 .3880 .3962 .0082 .0068 .0066 -.0009 .0018 .0028 |
|
O3 .8765 .2642 .0477 .0078 .0070 .0076 -.0008 .0060 -.0006 |
|
O4 -.0168 .0906 .3454 .0061 .0079 .0052 .0014 .0018 -.0024 |
|
O5 .4770 .4027 .3822 .0097 .0048 .0053 -.0002 .0016 -.0005 |
|
O6 .3898 .1100 .3139 .0160 .0065 .0214 -.0040 .0143 -.0012 |
|
O7 .6199 .2589 .2029 .0051 .0070 .0073 .0006 .0026 -.0001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba O14 P4 V2 |
| |
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B |
|
Acta Crystallographica C47 (1991) 2437-2438 |
|
Structure of barium vanadium(III) diphosphate |
|
_cod_database_code 1001510 |
|
_database_code_amcsd 0010267 |
|
10.6213 10.4685 9.7063 90 103.074 90 C2/c |
|
atom x y z |
|
Ba1 .25 .25 .5 |
|
V1 0 .5480 .25 |
|
V2 0 0 0 |
|
P1 .0606 .3105 .0571 |
|
P2 .2810 .4571 .2015 |
|
O1 .0673 .3348 -.0937 |
|
O2 -.0323 .4008 .1073 |
|
O3 .0226 .1742 .0823 |
|
O4 .2005 .3276 .1567 |
|
O5 .3505 .4925 .0874 |
|
O6 .1825 .5593 .2114 |
|
O7 .3705 .4181 .3393 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K4 Nb8 O34 P4 Si |
| |
Leclaire A, Borel M, Chardon J, Grandin A, Raveau B |
|
Acta Crystallographica C48 (1992) 1744-1747 |
|
A niobium silicophosphate belonging to the niobium phosphate |
|
bronzeseries: K4Nb8P4SiO34 |
|
_cod_database_code 1001541 |
|
_database_code_amcsd 0010275 |
|
10.6050 10.6050 6.4099 90 90 90 P-4m2 |
|
atom x y z |
|
Nb1 .5 .1847 .2035 |
|
Nb2 .17750 .17750 0 |
|
Si1 .5 .5 0 |
|
P1 .2397 .2397 .5 |
|
K1 0 0 .5 |
|
K2 0 .5 .2923 |
|
K3 .5 .5 .5 |
|
O1 .5 0 .261 |
|
O2 .3638 .1747 .0215 |
|
O3 .3790 .2154 .4530 |
|
O4 .5 .3819 .145 |
|
O5 .1756 0 .032 |
|
O6 .1586 .1982 .3115 |
|
|
| Download AMC data (View Text File)
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|
| |
|
O10 P2 Pb V2 |
| |
Grandin A, Chardon J, Borel M, Leclaire A, Raveau B |
|
Acta Crystallographica C48 (1992) 1913-1915 |
|
Structure of PbV2P2O10 |
|
_cod_database_code 1001534 |
|
_database_code_amcsd 0010277 |
|
5.2306 8.5805 16.790 90 91.01 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) |
|
Pb1 .06382 .19558 .18163 .00717 .00318 .00082 -.0013 .00057 -.00071 |
|
V1 .1397 .8454 .06649 .0028 .0027 .00028 .0009 -.0002 -.0004 |
|
V2 .4587 .0373 .34912 .0044 .0017 .00026 -.0001 .0000 .0000 |
|
P1 .3617 .2756 .0196 .0034 .0022 .00017 -.0008 .0001 -.0002 |
|
P2 .3721 .4171 .3217 .0024 .0013 .00021 .0001 -.0002 -.0001 |
|
O1 .173 .6798 .1102 .005 .0037 .0009 -.005 .0000 .0007 |
|
O2 -.118 .8289 -.0232 .003 .0049 .0003 -.004 -.0002 .0004 |
|
O3 -.144 .9498 .1260 .005 .0036 .0008 .002 .0010 -.0014 |
|
O4 .399 .8235 -.0135 .006 .0039 .0007 .003 .0009 .0002 |
|
O5 .372 .9689 .1392 .005 .0026 .0008 -.002 -.0009 .0002 |
|
O6 .212 -.0518 .3143 .006 .0037 .0013 -.004 -.001 -.0013 |
|
O7 .381 .2442 .2998 .009 .0023 .0003 .001 -.0017 -.0001 |
|
O8 .680 .0117 .2544 .005 .0036 .0003 -.002 -.0008 -.0014 |
|
O9 .640 -.1430 .3978 .009 .0032 .0003 .007 .0016 -.0002 |
|
O10 .339 .1071 .4520 .009 .0030 .0005 -.003 .0004 -.0015 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba0.84 Nb8 O34 P5 Rb3 |
| |
Gueho C, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C48 (1992) 2066-2067 |
|
Structure of Ba0.84Rb3Nb8P5O34 |
|
_cod_database_code 1001535 |
|
_database_code_amcsd 0010278 |
|
10.6604 10.6604 6.4434 90 90 90 P-4m2 |
|
atom x y z occ |
|
Ba1 .5 .5 .5 .84 |
|
Rb1 0 0 .5 |
|
Rb2 0 .5 .2912 |
|
Nb1 .5 .1804 .1991 |
|
Nb2 .17662 .17662 0 |
|
P1 .5 .5 0 |
|
P2 .2423 .2423 .5 |
|
O1 .5 0 .256 |
|
O2 .3658 .1746 .025 |
|
O3 .3811 .2211 .451 |
|
O4 .5 .384 .143 |
|
O5 .178 0 .032 |
|
O6 .1611 .2017 .313 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K3 Nb8 O21 |
| |
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C49 (1993) 439-441 |
|
Single-crystal structure of K3 Nb8 O21 |
|
_cod_database_code 1001860 |
|
_database_code_amcsd 0010282 |
|
9.1584 9.1584 12.0404 90 90 120 P6_3/mcm |
|
atom x y z |
|
Nb1 2/3 1/3 0 |
|
Nb2 .24888 .24888 .09468 |
|
K1 .5938 .5938 .25 |
|
O1 .4818 .3143 .0958 |
|
O2 .2006 0 .0740 |
|
O3 .2070 .2070 .25 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ca0.75 K6.5 Nb14 O47 Si4 |
| |
Borel M, Chardon J, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C49 (1993) 570-571 |
|
Structure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47 |
|
_cod_database_code 1001861 |
|
_database_code_amcsd 0010283 |
|
9.046 9.046 27.883 90 90 120 P6_3/mcm |
|
atom x y z occ |
|
Nb1 .24520 0 .04437 |
|
Nb2 .23777 0 .18222 |
|
Nb3 1/3 2/3 0 |
|
Si1 1/3 2/3 .19176 |
|
K1 .5924 0 .10739 |
|
K2 .6018 0 .25 .1667 |
|
Ca1 .6018 0 .25 .25 |
|
O1 .2172 0 .1106 |
|
O2 .2752 0 .25 |
|
O3 .1973 0 .5328 |
|
O4 .1744 0 .6862 |
|
O5 1/3 2/3 .25 |
|
O6 .1817 .4856 .1731 |
|
O7 .1684 .4815 .4584 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tl2Mo2P2O11 |
| |
Guesdon A, Borel M, Grandin A, Leclaire A, Raveau B |
|
Acta Crystallographica C49 (1993) 1877-1879 |
|
Structure of Tl2Mo2P2O11 |
|
_cod_database_code 1001592 |
|
_database_code_amcsd 0010287 |
|
9.945 10.156 9.974 90 97.64 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .3448 .0853 .1325 |
|
Mo2 .0775 .3219 .1467 |
|
P1 .3962 .3755 .3154 |
|
P2 .1260 .0758 .3535 |
|
Tl1 0 0 0 |
|
Tl2 .7572 .1776 .2865 |
|
Tl3 .5273 .0798 .5077 .5 |
|
O1 .287 -.057 .061 |
|
O2 .427 .152 -.033 |
|
O3 .269 .054 .317 |
|
O4 .526 .001 .221 |
|
O5 .192 .192 .095 |
|
O6 .443 .258 .238 |
|
O7 -.073 .265 .066 |
|
O8 -.024 .480 .225 |
|
O9 .135 .449 .006 |
|
O10 .072 .216 .320 |
|
O11 .247 .408 .272 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ca2 O7 P2 |
| |
Boudin S, Grandin A, Borel M, Leclaire A, Raveau B |
|
Acta Crystallographica C49 (1993) 2062-2064 |
|
Redetermination of the beta-Ca2P2O7 structure |
|
_cod_database_code 1001556 |
|
_database_code_amcsd 0010288 |
|
6.6858 6.6858 24.147 90 90 90 P4_1 |
|
atom x y z |
|
Ca1 .1374 .2313 0 |
|
Ca2 .1591 .5447 .24262 |
|
Ca3 .7895 .7337 .13802 |
|
Ca4 .3627 .1054 .13548 |
|
P1 .6213 .3078 .02345 |
|
P2 .8673 .2534 .12431 |
|
P3 .0463 .7148 .01863 |
|
P4 .2873 .6462 .12074 |
|
O1 .4607 .1584 .0426 |
|
O2 .7727 .1984 -.0133 |
|
O3 .5303 .4921 -.0001 |
|
O4 .7395 .3776 .0789 |
|
O5 .7364 .0873 .1469 |
|
O6 .0519 .1769 .0953 |
|
O7 .8994 .4088 .1695 |
|
O8 .8537 .7907 .0433 |
|
O9 .1855 .8795 -.0011 |
|
O10 .0229 .5542 -.0249 |
|
O11 .1582 .5873 .0666 |
|
O12 .3450 .4526 .1474 |
|
O13 .4622 .7756 .1015 |
|
O14 .1474 .7722 .1572 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CdV2(P2O7)2 |
| |
Boudin S, Grandin A, Leclaire A, Borel M, Raveau B |
|
Acta Crystallographica C50 (1994) 840-842 |
|
CdV2(P2O7)2 |
|
_cod_database_code 1001596 |
|
_database_code_amcsd 0010291 |
|
4.7833 6.9698 7.7644 89.41 87.77 73.16 P-1 |
|
atom x y z |
|
Cd1 0 0 0 |
|
V1 0 0 .5 |
|
V2 .5 .5 0 |
|
P1 .61504 .78903 .28111 |
|
P2 .03341 .38306 .24804 |
|
O1 .3861 .8415 .4226 |
|
O2 .1789 .0779 .7297 |
|
O3 .0792 .2191 .3769 |
|
O4 .3091 .4396 .2072 |
|
O5 .4959 .7742 .1019 |
|
O6 .8945 .3303 .0852 |
|
O7 .8019 .5693 .3332 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O11 P2 Rb2 |
| |
Guesdon A, Leclaire A, Borel M, Grandin A, Raveau B |
|
Acta Crystallographica C50 (1994) 1852-1854 |
|
An Mo^V^ monophosphate, Rb2Mo2P2O11 |
|
_cod_database_code 1001613 |
|
_database_code_amcsd 0010296 |
|
9.973 10.180 10.012 90 97.70 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .3458 .0854 .1344 |
|
Mo2 .0794 .3223 .1474 |
|
P1 .3968 .3743 .3171 |
|
P2 .1263 .0754 .3541 |
|
Rb1 0 0 0 |
|
Rb2 .7620 .1852 .2901 |
|
Rb3 .5132 .0685 .5069 .5 |
|
O1 .2846 -.058 .064 |
|
O2 .4286 .1493 -.029 |
|
O3 .2681 .053 .317 |
|
O4 .5255 -.004 .221 |
|
O5 .1952 .1957 .0958 |
|
O6 .4436 .255 .2434 |
|
O7 -.070 .262 .068 |
|
O8 -.0261 .478 .2232 |
|
O9 .1340 .4489 .0063 |
|
O10 .068 .216 .3227 |
|
O11 .2470 .4043 .2748 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ca O9 P2 V2 |
| |
Boudin S, Grandin A, Leclaire A, Borel M, Raveau B |
|
Acta Crystallographica C51 (1995) 796-798 |
|
Ca V2 O (P O4)2, isotypic with the Cd phase |
|
_cod_database_code 1001656 |
|
_database_code_amcsd 0010301 |
|
14.192 6.424 7.317 90 90 90 Pnma |
|
atom x y z |
|
Ca1 .21979 .25 .1149 |
|
V1 .37954 .75 .1489 |
|
V2 0 .5 0 |
|
P1 .18974 .75 .1134 |
|
P2 .43270 .25 .1366 |
|
O1 .3662 .4378 .1278 |
|
O2 .2632 .75 -.0424 |
|
O3 .4929 .75 .0081 |
|
O4 .2514 .75 .2875 |
|
O5 .4442 .75 .3759 |
|
O6 -.0186 .25 .1750 |
|
O7 .1283 .5533 .1084 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Li Mo O7 P2 |
| |
Ledain S, Leclaire A, Borel M, Raveau B |
|
Acta Crystallographica C52 (1996) 1593-1594 |
|
Li Mo P2 O7 |
|
_cod_database_code 1001767 |
|
_database_code_amcsd 0010308 |
|
4.8984 8.3919 7.034 90 109.33 90 P2_1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mo1 .21270 .5 .22578 .0047 .0034 .0051 -.0003 .0023 -.0005 |
|
P1 .4030 .1806 .0289 .0058 .0047 .0053 -.0005 .0022 -.0013 |
|
P2 .7937 .2851 .4194 .0060 .0060 .0053 -.0001 .0015 .0008 |
|
Li1 .797 .364 .821 |
|
O1 .0539 .3200 .3608 .008 .011 .020 -.001 .009 .005 |
|
O2 .3985 .6822 .0963 .014 .007 .011 .001 .008 .002 |
|
O3 .1328 .7007 .3807 .011 .010 .005 .002 .002 -.001 |
|
O4 .6172 .4331 .4226 .007 .009 .015 .002 -.001 -.003 |
|
O5 .2403 .3376 .0069 .008 .005 .009 .002 .003 -.002 |
|
O6 .5967 .1593 .2607 .013 .007 .008 -.003 .002 -.003 |
|
O7 .7975 .5375 .0077 .008 .006 .009 .002 .001 .000 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mo Na0.3 O7 P2 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
Zeitschrift fur Kristallographie 184 (1988) 247-255 |
|
NaxMoP2O7, a mixed valence molybdenum diphosphate with a tunnel structure |
|
_cod_database_code 1001439 |
|
_database_code_amcsd 0010982 |
|
4.8813 7.0110 8.2563 91.400 92.466 106.551 P-1 |
|
atom x y z occ |
|
Mo1 0 0 0 |
|
Mo2 .5 .5 .5 |
|
P1 -.38075 .24019 .19526 |
|
P2 .02281 -.36972 .25600 |
|
O1 -.18760 .10297 .18306 |
|
O2 .10535 -.19509 .14722 |
|
O3 .37337 .18907 .06736 |
|
O4 .12703 .32130 .59689 |
|
O5 .27468 .55597 .29875 |
|
O6 .52932 .24450 .36858 |
|
O7 -.20427 .45792 .14898 |
|
Na1 -.0956 .0080 .4766 .3 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K Mo2 O13 P3 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
Zeitschrift fur Kristallographie 188 (1989) 77-83 |
|
A novel form of molybdenum (V) phosphate: delta K Mo2 P3 O13 |
|
_cod_database_code 1001380 |
|
_database_code_amcsd 0010985 |
|
8.846 8.846 10.01 56.488 55.588 68.868 P-1 |
|
atom x y z occ |
|
Mo1 .00751 .17364 .16264 .5 |
|
Mo2 .34382 .33738 .32635 .5 |
|
P1 .26056 .48946 -.01052 .5 |
|
P2 .08727 -.26151 .35204 .5 |
|
P3 -.1780 -.1480 .2390 .5 |
|
K1 .5 0 0 .5 |
|
K2 .5 .5 .5 .5 |
|
O1 -.0816 .3959 .0006 .5 |
|
O2 .1977 .1501 -.1011 .5 |
|
O3 .2327 .2916 .0600 .5 |
|
O4 .1477 -.0693 .2543 .5 |
|
O5 -.1649 .0411 .1981 .5 |
|
O6 -.1220 .1973 .3516 .5 |
|
O7 .3147 .4996 .1041 .5 |
|
O8 .5842 .4398 .2087 .5 |
|
O9 .2462 .6009 .3503 .5 |
|
O10 .3327 .2453 .5695 .5 |
|
O11 .0741 .3017 .4590 .5 |
|
O12 .4264 .1490 .3023 .5 |
|
O13 .0109 -.2605 .2392 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Al Mo O9 P2 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
Zeitschrift fur Kristallographie 190 (1990) 135-142 |
|
Mo Al P2 O9 molybdenum(V)aluminophosphate isostructural with |
|
VSiP2O9 |
|
_cod_database_code 1001414 |
|
_database_code_amcsd 0010997 |
|
8.8030 8.8030 8.6970 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z |
|
Al1 .75 .25 0 |
|
Mo1 .25 .25 .17748 |
|
P1 .56514 .435 .25 |
|
O1 .3929 .4141 .2332 |
|
O2 .25 .25 -.0126 |
|
O3 .6472 .3779 .1084 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O15 P4 |
| |
Costentin G, Leclaire A, Borel M, Grandin A, Raveau B |
| |
Zeitschrift fur Kristallographie 201 (1992) 53-58 |
|
Determination of the crystal structure of Mo(V)2P4O15 |
|
_cod_database_code 1001467 |
|
_database_code_amcsd 0011020 |
|
8.3068 6.5262 10.7181 90 106.7050 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .2022 .2547 .1496 |
|
P1 .1845 .5559 .3988 |
|
P2 .4159 .8868 .3737 |
|
O1 .150 .436 .044 |
|
O2 .451 .299 .177 |
|
O3 .202 .022 .028 |
|
O4 -.027 .172 .155 |
|
O5 .225 .414 .313 |
|
O6 .289 .012 .287 |
|
O7 .331 .715 .432 |
|
O8 .486 .060 .476 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H3 Mo O7 P |
| |
Biot C, Leclaire A, Borel M, Raveau B |
| |
Zeitschrift fur Kristallographie 212 (1997) 792-794 |
|
Revised crystal structure of molybdenum hydroxymonophosphate, |
|
(MoO2).(H2O).(P(O3OH)) |
|
_cod_database_code 1001833 |
|
_database_code_amcsd 0011073 |
|
6.758 6.339 7.054 90 110.13 90 P2_1/m |
|
atom x y z |
|
Mo1 .2778 .25 .1748 |
|
P1 .3424 .75 .3348 |
|
O1 .046 .25 .214 |
|
O2 .197 .25 -.085 |
|
O3 .3250 .5616 .1972 |
|
O4 .463 .25 .484 |
|
O5 .610 .25 .166 |
|
O6 .153 .75 .416 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nb0.787 O5 P W0.213 |
| |
Leclaire A, Borel M, Raveau B, Mezaoui D |
| |
Zeitschrift fur Kristallographie 212 (1997) 837-839 |
|
Combination of $-alpha-Nb O P O4 type layers with enantiomorphic |
|
alpha'-type layers: the "racemic structure" of alpha-alpha'- |
|
(Nb0.787 W0.213 O P O4) |
|
_cod_database_code 1001834 |
|
_database_code_amcsd 0011074 |
|
6.3524 6.3524 4.0916 90 90 90 *P4/nmm |
|
.25 -.25 0 |
|
atom x y z occ |
|
Nb1 .25 .25 .28336 .787 |
|
W1 .25 .25 .28336 .213 |
|
P1 .25 .75 0 |
|
O1 .25 .25 .710 |
|
O2 .2154 .5569 .2137 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Al3 Cs7 K2 Mo9 O59 P11 |
| |
Guesdon A, Leclaire A, Borel M, Raveau B |
| |
Chemistry of Materials 7 (1995) 1873-1878 |
|
Significant structural disorganization in alkaline molybdenum(V) |
|
aluminophosphates |
|
_cod_database_code 1001863 |
|
_database_code_amcsd 0012206 |
|
16.952 16.952 11.833 90 90 120 P6_3/m |
|
atom x y z occ |
|
K1 .14585 .52661 .4524 .333 |
|
Cs1 .14585 .52661 .4524 .667 |
|
Cs2 .02728 .1981 .2632 .5 |
|
Mo1 .27303 .44149 .25 |
|
Mo2 .27964 .23429 .36063 |
|
P1 .4486 .4133 .25 |
|
P2 .3785 .1285 .4822 |
|
P3 2/3 1/3 .7135 .5 |
|
P4 1/3 2/3 .700 .5 |
|
Al1 .4871 .1557 .25 |
|
O1 .1615 .4079 .25 |
|
O2 .3193 .5756 .25 |
|
O3 .2548 .3115 .25 |
|
O4 .2869 .4478 .4209 |
|
O5 .4139 .4826 .25 |
|
O6 .1704 .1495 .3772 |
|
O7 .2720 .3037 .5025 |
|
O8 .3412 .1936 .4767 |
|
O9 .3192 .1776 .25 |
|
O10 .4147 .3543 .3554 |
|
O11 .5533 .4684 .25 |
|
O12 .4299 .1317 .3765 |
|
O13 2/3 1/3 .587 .5 |
|
O14 .3039 .5738 .75 |
|
O15 1/3 2/3 .573 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nitrocalcite |
|
Leclaire A, Monier J |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 271 (1970) 1555-1557 |
|
Structure cristalline du nitrate de calcium tetrahydrate |
|
_cod_database_code 1001743 |
|
_database_code_amcsd 0012286 |
|
6.268 9.116 14.83 90 106.50 90 P2_1/c |
|
atom x y z |
|
Ca1 .3277 .4102 .3670 |
|
N1 .0726 .3716 .1684 |
|
N2 .4800 .7334 .4053 |
|
O1 .0601 .4844 .2171 |
|
O2 .1897 .2686 .2121 |
|
O3 -.0237 .3655 .0846 |
|
O4 .5418 .6210 .4585 |
|
O5 .5507 .8544 .4342 |
|
O6 .3509 .7117 .3269 |
|
O7 .6005 .4634 .2813 |
|
O8 .0365 .5368 .4161 |
|
O9 .0808 .2205 .3984 |
|
O10 .5788 .1966 .3859 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ag Mo3 O16 P3 |
| |
Guesdon A, Borel M, Grandin A, Leclaire A, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 316 (1993) 477-482 |
|
Structure du monophosphate de molybdene a valence mixte |
|
AgMo^V^2Mo^VI^P3O16 |
|
_cod_database_code 1001544 |
|
_database_code_amcsd 0012311 |
|
6.403 7.600 12.769 80.11 79.59 83.82 P-1 |
|
atom x y z |
|
Mo1 .20270 .21603 .54602 |
|
Mo2 .40997 .75723 .16430 |
|
Mo3 .06350 .21074 .13882 |
|
Ag1 .59455 .3295 .33336 |
|
P1 .5751 .1706 .0994 |
|
P2 .3062 .8576 .4200 |
|
P3 .0680 .4806 .3171 |
|
O1 .1887 .0540 .6519 |
|
O2 .8999 .2226 .5243 |
|
O3 .5148 .2605 .5301 |
|
O4 .3045 .0520 .4349 |
|
O5 .1346 .4276 .6242 |
|
O6 .2245 .4079 .3935 |
|
O7 .0884 .3181 .0125 |
|
O8 -.0106 .3270 .2715 |
|
O9 .7453 .2104 .1617 |
|
O10 .1276 -.0109 .1301 |
|
O11 .3608 .2450 .1585 |
|
O12 .6086 .6056 .1869 |
|
O13 .3773 .7299 .0155 |
|
O14 .1678 .6075 .2189 |
|
O15 .3455 .8557 .2993 |
|
O16 .5768 .9700 .1005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ag Mo2 O13 P3 |
| |
Hoareau T, Borel M, Grandin A, Leclaire A, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 319 (1994) 47-52 |
|
A new silver molybdenum(V) phosphate: csi-Ag (Mo O)2 (P2 O7) (P O4) |
|
_cod_database_code 1001628 |
|
_database_code_amcsd 0012313 |
|
6.376 22.17299 8.718 90 126.1 90 P2_1/c |
|
atom x y z |
|
Mo1 .26141 .20908 .04469 |
|
Mo2 .54754 .43771 .27710 |
|
Ag1 .95123 .12682 .30355 |
|
P1 .64993 .29621 .42079 |
|
P2 .53014 .58391 .14766 |
|
P3 .02104 .59975 .79449 |
|
O1 .1998 .27720 -.0533 |
|
O2 .5872 .18886 .0641 |
|
O3 -.0553 .21047 .0450 |
|
O4 .0666 .16031 .8019 |
|
O5 .5087 .23858 .3143 |
|
O6 .3172 .12392 .1812 |
|
O7 .7071 .44611 .5109 |
|
O8 .4689 .52362 .1948 |
|
O9 .5606 .34761 .2772 |
|
O10 .1807 .43326 .1980 |
|
O11 .8644 .44208 .2764 |
|
O12 .3589 .42096 -.0346 |
|
O13 .2484 .61616 .0116 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K3.73 Nb8.41 O34 P4.47 W0.12 |
| |
Leclaire A, Borel M, Mezaoui D, Rebbah H, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 323 (1996) 679-685 |
|
Introduction of tungsten in the niobium phosphate bronzes: the |
|
monophosphate K3.75 Nb8-x Wx O14 (P O4)4 (P0.5 Nb0.5 O4) |
|
_cod_database_code 1001732 |
|
_database_code_amcsd 0012319 |
|
10.6265 10.6265 6.4092 90 90 90 P-4m2 |
|
atom x y z occ |
|
Nb1 .5 .18169 .20261 |
|
Nb2 .17708 .17708 0 .969 |
|
W1 .17708 .17708 0 .031 |
|
P1 .5 .5 0 .47 |
|
Nb3 .5 .5 0 .53 |
|
P2 .24044 .24044 .5 |
|
K1 .5 .5 .5 .73 |
|
K2 0 0 .5 |
|
K3 0 .5 .29356 |
|
O1 .5 0 .2612 |
|
O2 .36539 .17337 .02064 |
|
O3 .37842 .21525 .45643 |
|
O4 .5 .37989 .1491 |
|
O5 .17780 0 .033 |
|
O6 .16020 .19799 .31306 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K2 O9 P2 W |
| |
Borel M, Leclaire A, Chardon J, Michel C, Raveau B |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 324 (1997) 189-195 |
|
New molybdeno- and tungstodiphosphates with the (NH4)2MoO2P2O7 chain-like structure |
|
_cod_database_code 1001766 |
|
_database_code_amcsd 0012320 |
|
13.766 8.002 15.497 90 98.34 90 C2/c |
|
atom x y z |
|
W1 .11472 .14487 .13527 |
|
P1 .1283 .0821 .3443 |
|
P2 -.0367 .5596 .5768 |
|
K1 .3543 .1619 .2613 |
|
K2 .1436 .5817 -.0216 |
|
O1 .1468 .331 .1866 |
|
O2 .2255 .075 .1120 |
|
O3 .0711 .25 .0195 |
|
O4 .1220 .019 .2491 |
|
O5 -.0367 .181 .1449 |
|
O6 .0525 -.088 .0821 |
|
O7 .1257 -.090 .3965 |
|
O8 .2226 .167 .3780 |
|
O9 -.0259 .352 .6296 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo O7 P2 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 25 (1988) 323-327 |
|
Structure of molybdenum (IV) diphosphate Mo P2 O7 |
|
_cod_database_code 1001387 |
|
_database_code_amcsd 0012520 |
|
7.944 7.944 7.944 90 90 90 Pa3 |
|
atom x y z |
|
Mo1 0 0 0 |
|
P1 .390 .390 .390 |
|
O1 .5 .5 .5 |
|
O2 .222 .078 -.058 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba Mo2 O12 P3 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 26 (1989) 45-51 |
|
A novel family of mixed valence molybdenum phosphates with a Nasicon |
|
structure, AMo2P3O12 (A= Ca, Sr, Ba) |
|
_cod_database_code 1001429 |
|
_database_code_amcsd 0012526 |
|
8.399 8.399 23.895 90 90 120 R-3c |
|
atom x y z |
|
Ba1 0 0 0 |
|
Mo1 0 0 .15049 |
|
P1 .2866 0 .25 |
|
O1 .048 .217 .1972 |
|
O2 .193 .171 .0947 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Nb3 O15 P3 Rb |
| |
Borel M, Benabbas A, Rebbah H, Grandin A, Leclaire A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 27 (1990) 525-535 |
|
A large family of niobium phosphate bronzes and bronzoids with |
|
KNb3P3O15 structure |
|
_cod_database_code 1001461 |
|
_database_code_amcsd 0012531 |
|
13.352 14.760 6.457 90 90 90 Pnnm |
|
atom x y z occ |
|
Nb1 .4372 .3877 0 |
|
Nb2 .6906 .2751 0 |
|
Nb3 .3585 -.0243 0 |
|
Rb1 .0098 .3270 .044 .5 |
|
P1 .2718 .2044 0 |
|
P2 .3736 .3802 .5 |
|
P3 .2073 .5049 0 |
|
O1 .5 .5 0 |
|
O2 .301 .448 0 |
|
O3 .360 .267 0 |
|
O4 .564 .324 0 |
|
O5 .4415 .3872 .307 |
|
O6 .768 .3944 0 |
|
O7 .634 .1511 0 |
|
O8 .829 .2148 0 |
|
O9 .7039 .2792 .313 |
|
O10 .296 .4549 .5 |
|
O11 .311 .1065 0 |
|
O12 .1409 .4819 .190 |
|
O13 .5 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O4 P Ti |
| |
Leclaire A, Benmoussa A, Borel M, Grandin A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 28 (1991) 1323-1333 |
|
TiPO4, a titanium orthophosphate with a CrVO4 sublattice |
|
_cod_database_code 1001530 |
|
_database_code_amcsd 0012546 |
|
4.7598 6.3493 17.7599 90 97.39 90 P2_1/m |
|
atom x y z |
|
Ti1 .7441 .4990 .12483 |
|
Ti2 .2480 .4944 .37358 |
|
P1 .2757 .75 .21272 |
|
P2 .7240 .25 .2866 |
|
P3 .7742 .75 .46190 |
|
P4 .2255 .25 .0380 |
|
O1 .663 .25 .2006 |
|
O2 .5631 .75 .1849 |
|
O3 .941 .25 .0726 |
|
O4 .817 .75 .0509 |
|
O5 .3861 .4467 .0645 |
|
O6 .1158 .5505 .1853 |
|
O7 .8869 .4473 .3136 |
|
O8 .6138 .5523 .4360 |
|
O9 .056 .75 .4297 |
|
O10 .175 .25 .4518 |
|
O11 .4227 .25 .3203 |
|
O12 .3210 .75 .3037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Al0.8 K5 Nb7.2 O34 P5 |
| |
Leclaire A, Guerioune M, Borel M, Grandin A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 473-483 |
|
Insertion of potassium in the alpha-K4Nb8P5O34 structure: the |
|
niobium phosphates alpha-K5Nb8-xMxP5O34 |
|
_cod_database_code 1001507 |
|
_database_code_amcsd 0012555 |
|
13.747 6.446 20.588 90 124.94 90 P2/c |
|
atom x y z occ |
|
Nb1 .1999 -.0253 .0676 .378 |
|
Al1 .1999 -.0253 .0676 .042 |
|
Nb2 .1513 -.0167 .0541 .522 |
|
Al2 .1513 -.0167 .0541 .058 |
|
Nb3 .24595 0 .26820 .9 |
|
Al3 .24595 0 .26820 .1 |
|
Nb4 .5459 .7821 .35557 .9 |
|
Al4 .5459 .7821 .35557 .1 |
|
Nb5 .7521 .7755 .56867 .9 |
|
Al5 .7521 .7755 .56867 .1 |
|
P1 0 .1551 .25 |
|
P2 .2195 .4955 .0519 |
|
P3 .3068 .4999 .3196 |
|
K1 .5 .2818 .25 |
|
K2 .4279 .7403 .5221 |
|
K3 .0046 .659 .1357 .62 |
|
K4 .041 .523 .1297 .38 |
|
O1 0 0 0 |
|
O2 .1939 -.017 .1638 |
|
O3 .3494 -.017 .1229 |
|
O4 .1748 -.051 -.0330 |
|
O5 .1712 .285 .0569 |
|
O6 .1484 .668 .0601 |
|
O7 .4098 -.032 .3195 |
|
O8 .2774 .036 .3796 |
|
O9 .0730 .018 .2324 |
|
O10 .2492 .313 .2642 |
|
O11 .2274 .689 .2750 |
|
O12 .6032 .783 .4713 |
|
O13 .4315 .532 .3413 |
|
O14 .6471 .513 .3828 |
|
O15 .5 .734 .25 |
|
O16 .6839 .537 .6038 |
|
O17 .8007 .513 .5300 |
|
O18 .9166 .707 .6761 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K3 Na3 Nb8 O35 P5 |
| |
Gueho C, Borel M, Grandin A, Leclaire A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 29 (1992) 1253-1261 |
|
A new series of phosphates with the Na6Nb8P5O35 structure |
|
_cod_database_code 1001536 |
|
_database_code_amcsd 0012560 |
|
8.961 8.961 30.204 90 90 120 R32 |
|
atom x y z |
|
Nb1 .2345 -.00623 .06338 |
|
Nb2 0 0 .23497 |
|
P1 1/3 2/3 .07347 |
|
P2 .4442 0 .5 |
|
K1 .5881 0 0 |
|
Na1 .7863 0 .5 |
|
O1 .2373 0 0 |
|
O2 .2524 -.0318 .1313 |
|
O3 .4914 .1470 .0667 |
|
O4 .2763 -.2106 .0538 |
|
O5 .1842 .1707 .0684 |
|
O6 .1992 .1447 .1887 |
|
O7 1/3 2/3 .1226 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd O10 P2 V2 |
| |
Leclaire A, Grandin A, Chardon J, Borel M, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 393-400 |
|
A new vanadium(IV) monophosphate Cd(VO)2(PO4)2 |
|
_cod_database_code 1001519 |
|
_database_code_amcsd 0012570 |
|
5.187 7.959 17.187 90 92.74 90 P2_1/c |
|
atom x y z |
|
Cd1 .10544 .21886 .18185 |
|
V1 .15619 .87532 .06829 |
|
V2 .45198 .03234 .35163 |
|
P1 .3604 .2676 .01572 |
|
P2 .3340 .43697 .31472 |
|
O1 .1933 .6957 .1096 |
|
O2 .8641 .8627 -.0126 |
|
O3 -.0954 .9900 .1410 |
|
O4 .3828 .8229 -.0155 |
|
O5 .4144 .9896 .1422 |
|
O6 .2258 -.0920 .3180 |
|
O7 .3199 .2444 .2995 |
|
O8 .6956 .0197 .2652 |
|
O9 .6691 .8566 .4044 |
|
O10 .3248 .1065 .4500 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd O10 P2 V2 |
| |
Leclaire A, Chardon J, Grandin A, Borel M, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 461-469 |
|
A novel form of Cd(VO)2(PO4)2 isotypic with Ca(VO)2(PO4)2 |
|
_cod_database_code 1001520 |
|
_database_code_amcsd 0012575 |
|
11.571 15.880 7.138 90 90 90 Fdd2 |
|
atom x y z |
|
Cd1 0 0 0 |
|
V1 .10985 .11812 .6034 |
|
P1 .2508 .04192 .2444 |
|
O1 .2513 .1701 .7425 |
|
O2 .1052 .2331 .4720 |
|
O3 .2360 .0981 .4171 |
|
O4 .1406 .0144 .7676 |
|
O5 .0133 .1493 .8271 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cs8.35 H2 Mo13 O63 P10 |
| |
Hoareau T, Leclaire A, Borel M, Grandin A, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 31 (1994) 727-737 |
|
A zeolitic mixed valence molybdenum monophosphate with a tunnel |
|
structure: Cs8+x (Mo O4) Mo12 O18 (P O4)10 .(H2 O) |
|
_cod_database_code 1001630 |
|
_database_code_amcsd 0012591 |
|
16.67799 16.67799 12.717 90 90 120 P6_3/m |
|
atom x y z occ |
|
Cs1 .13674 .52219 .0517 |
|
Cs2 0 0 .5 .797 |
|
Cs3 .0419 .1829 .25 .214 |
|
Cs4 .0468 .1862 .348 .152 |
|
Mo1 .29419 .23782 .3548 |
|
Mo2 .4273 .1231 .25 |
|
Mo3 .2691 .4384 .25 |
|
Mo4 2/3 1/3 .2945 .5 |
|
P1 .3827 .1308 .4987 |
|
P2 .4574 .4241 .25 |
|
P3 1/3 2/3 .218 .5 |
|
O1 .1907 .1439 .364 |
|
O2 .353 .194 .25 |
|
O3 .260 .309 .25 |
|
O4 .2654 .3006 .478 |
|
O5 .3511 .1987 .475 |
|
O6 .4273 .3628 .348 |
|
O7 .327 .023 .25 |
|
O8 .4410 .1280 .408 |
|
O9 .515 .076 .25 |
|
O10 .553 .259 .25 |
|
O11 .155 .392 .25 |
|
O12 .2837 .4501 .408 |
|
O13 .305 .570 .25 |
|
O14 .413 .487 .25 |
|
O15 2/3 1/3 .421 .5 |
|
O16 1/3 2/3 .401 .5 |
|
O17 0 0 .268 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cs1.5 K0.425 Mo2 O11 P2 |
| |
Guesdon A, Leclaire A, Borel M, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 33 (1996) 385-396 |
|
Highly ordered distribution of the interpolated univalent cations in |
|
monophosphates with the alpha-(K2 Mo2 O3 (P O4)2) structure |
|
_cod_database_code 1001726 |
|
_database_code_amcsd 0012601 |
|
10.159 10.103 10.003 90 99.48 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .3395 .0772 .1254 |
|
Mo2 .0868 .3228 .1394 |
|
P1 .4026 .3620 .3213 |
|
P2 .1209 .0668 .3414 |
|
K1 0 0 0 .85 |
|
Cs1 .7522 .1974 .2625 |
|
Cs2 .5043 .0262 .5007 .5 |
|
O1 .276 -.056 .046 |
|
O2 .430 .161 -.025 |
|
O3 .253 .031 .296 |
|
O4 .513 -.024 .213 |
|
O5 .194 .192 .089 |
|
O6 .444 .234 .253 |
|
O7 -.057 .267 .051 |
|
O8 -.010 .476 .226 |
|
O9 .139 .453 0 |
|
O10 .074 .211 .311 |
|
O11 .256 .400 .266 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cs K Mo2 O11 P2 |
| |
Guesdon A, Leclaire A, Borel M, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 33 (1996) 385-396 |
|
Highly ordered distribution of the interpolated univalent cations in |
|
monophosphates with the alpha-(K2 Mo2 O3 (P O4)2) structure |
|
_cod_database_code 1001727 |
|
_database_code_amcsd 0012602 |
|
10.121 10.154 9.820 90 100.59 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .34300 .07295 .13259 |
|
Mo2 .08681 .31723 .13985 |
|
P1 .4047 .3587 .3256 |
|
P2 .1244 .0604 .3484 |
|
K1 0 0 0 |
|
Cs1 .75072 .19316 .25759 |
|
K2 .5001 .0301 .4977 .5 |
|
O1 .2763 -.0612 .0448 |
|
O2 .4408 .1476 -.0145 |
|
O3 .2624 .0261 .3114 |
|
O4 .5137 -.0292 .2263 |
|
O5 .1998 .1895 .0872 |
|
O6 .4433 .2263 .2669 |
|
O7 -.0604 .2620 .0466 |
|
O8 -.0169 .4642 .2271 |
|
O9 .1400 .4540 .0066 |
|
O10 .0762 .2014 .3079 |
|
O11 .2576 .3917 .2779 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cs0.74 K1.26 Mo2 O11 P2 |
| |
Guesdon A, Leclaire A, Borel M, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 33 (1996) 385-396 |
|
Highly ordered distribution of the interpolated univalent cations in |
|
monophosphates with the alpha-(K2 Mo2 O3 (P O4)2) structure |
|
_cod_database_code 1001728 |
|
_database_code_amcsd 0012603 |
|
10.080 10.146 9.830 90 100.25 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .3437 .0748 .1329 |
|
Mo2 .0847 .3174 .1405 |
|
P1 .4028 .3615 .3235 |
|
P2 .1259 .0620 .3497 |
|
K1 .7508 .1930 .2596 .26 |
|
Cs1 .7508 .1930 .2596 .74 |
|
K2 0 0 0 |
|
K3 .5006 .0395 .4993 .5 |
|
O1 .2789 -.063 .050 |
|
O2 .4396 .1491 -.017 |
|
O3 .2640 .0300 .313 |
|
O4 .5179 -.0223 .2259 |
|
O5 .1984 .190 .0897 |
|
O6 .4436 .2305 .2624 |
|
O7 -.0622 .262 .049 |
|
O8 -.0194 .4658 .226 |
|
O9 .1359 .4552 .007 |
|
O10 .0732 .2024 .3095 |
|
O11 .254 .3946 .277 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K0.88 Mo2 O11 P2 Rb1.12 |
| |
Guesdon A, Leclaire A, Borel M, Raveau B |
| |
European Journal of Solid State and Inorganic Chemistry 33 (1996) 385-396 |
|
Highly ordered distribution of the interpolated univalent cations in |
|
monophosphates with the alpha-(K2 Mo2 O3 (P O4)2) structure |
|
_cod_database_code 1001729 |
|
_database_code_amcsd 0012604 |
|
9.961 10.134 9.884 90 99.16 90 P2_1/c |
|
atom x y z occ |
|
Mo1 .34525 .08083 .13282 |
|
Mo2 .07868 .31845 .14284 |
|
P1 .3987 .3702 .3182 |
|
P2 .1265 .0682 .3517 |
|
K1 0 0 0 |
|
Rb1 .7559 .1883 .2728 |
|
K2 .5037 .0529 .5027 .38 |
|
Rb2 .5037 .0529 .5027 .12 |
|
O1 .2826 -.0612 .0589 |
|
O2 .4353 .1502 -.0237 |
|
O3 .2696 .0460 .3167 |
|
O4 .5253 -.0072 .2248 |
|
O5 .1948 .1896 .0911 |
|
O6 .4454 .2477 .2462 |
|
O7 -.0710 .2603 .0577 |
|
O8 -.0271 .4681 .2259 |
|
O9 .1347 .4526 .0065 |
|
O10 .0693 .2076 .3159 |
|
O11 .2477 .3990 .2770 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd Mo0.5 O4 W0.5 |
| |
Daturi M, Borel M, Leclaire A, Savary L, Costentin G, Lavalley J, Raveau B |
| |
Journal de Chimie Physique et de Physico-Chimie Biologique 93 (1996) 2043-2053 |
|
Crystallographic and catalytic studies of a new solid solution CdMoxW1-xO4 |
|
_cod_database_code 1001750 |
|
_database_code_amcsd 0012757 |
|
5.1625 5.1625 11.1616 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ |
|
W1 0 .25 .125 .5 |
|
Mo1 0 .25 .125 .5 |
|
Cd1 0 .25 .625 |
|
O1 .243 .092 .0381 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd O4 W |
| |
Daturi M, Borel M, Leclaire A, Savary L, Costentin G, Lavalley J, Raveau B |
| |
Journal de Chimie Physique et de Physico-Chimie Biologique 93 (1996) 2043-2053 |
|
Crystallographic and catalytic studies of a new solid solution CdMoxW1-xO4 |
|
_cod_database_code 1001751 |
|
_database_code_amcsd 0012758 |
|
5.0289 5.8596 5.0715 90 91.519 90 P2/c |
|
atom x y z |
|
W1 0 .17847 .25 |
|
Cd1 .5 .3027 .75 |
|
O1 .242 .372 .384 |
|
O2 .202 .096 -.049 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hg O14 P4 V2 |
| |
Boudin S, Grandin A, Leclaire A, Borel M, Raveau B |
| |
Journal of Materials Chemistry 4 (1994) 1889-1892 |
|
Two new diphosphates with SrV2(P2O7)2 structure: mercury and lead phases |
|
_cod_database_code 1001669 |
|
_database_code_amcsd 0013073 |
|
4.848 6.892 8.077 92.65 93.26 106.23 P-1 |
|
atom x y z |
|
Hg1 0 0 .5 |
|
V1 0 0 0 |
|
V2 .5 .5 .5 |
|
P1 .3817 .75873 .80628 |
|
P2 .9714 .35984 .74191 |
|
O1 .1755 -.1107 -.1913 |
|
O2 -.1218 .1812 -.1584 |
|
O3 -.3752 -.1916 -.0624 |
|
O4 .1322 .3041 .5893 |
|
O5 .7310 .4425 .6837 |
|
O6 .4739 .7447 .6283 |
|
O7 .2071 .5318 .8472 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O14 P4 Pb V2 |
| |
Boudin S, Grandin A, Leclaire A, Borel M, Raveau B |
| |
Journal of Materials Chemistry 4 (1994) 1889-1892 |
|
Two new diphosphates with SrV2(P2O7)2 structure: mercury and lead phases |
|
_cod_database_code 1001670 |
|
_database_code_amcsd 0013074 |
|
4.804 7.113 7.898 89.78 92.62 106.10 P-1 |
|
atom x y z |
|
Pb1 0 0 .5 |
|
V1 0 0 0 |
|
V2 .5 .5 .5 |
|
P1 .3817 .7706 .7978 |
|
P2 .9728 .3842 .7490 |
|
O1 .178 -.0956 -.2047 |
|
O2 -.088 .2023 -.1474 |
|
O3 -.376 -.1764 -.0709 |
|
O4 .125 .3514 .5892 |
|
O5 .703 .4457 .7066 |
|
O6 .474 .7565 .6163 |
|
O7 .197 .5567 .8519 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd O4 W |
| |
Daturi M, Busca G, Borel M, Leclaire A, Piaggio P |
| |
Journal of Physical Chemistry 101 (1997) 4358-4369 |
|
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4 |
|
_cod_database_code 1001799 |
|
_database_code_amcsd 0013149 |
|
5.026 5.078 5.867 90 90 91.47 P2/b |
|
atom x y z |
|
W1 0 .25 .1784 |
|
Cd1 .5 .75 .3020 |
|
O1 .189 .454 .901 |
|
O2 .25 .393 .360 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd Mo O4 |
| |
Daturi M, Busca G, Borel M, Leclaire A, Piaggio P |
| |
Journal of Physical Chemistry 101 (1997) 4358-4369 |
|
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4 |
|
_cod_database_code 1001800 |
|
_database_code_amcsd 0013150 |
|
5.156 5.156 11.196 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z |
|
Mo1 0 .25 .125 |
|
Cd1 0 .25 .625 |
|
O1 .24 .091 .0421 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd Mo0.25 O4 W0.75 |
| |
Daturi M, Busca G, Borel M, Leclaire A, Piaggio P |
| |
Journal of Physical Chemistry 101 (1997) 4358-4369 |
|
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4 |
|
_cod_database_code 1001801 |
|
_database_code_amcsd 0013151 |
|
5.031 5.074 5.858 90 90 91.48 P2/b |
|
atom x y z occ |
|
W1 0 .25 .1760 .75 |
|
Mo1 0 .25 .1760 .25 |
|
Cd1 .5 .75 .2991 |
|
O1 .181 .443 .919 |
|
O2 .240 .416 .381 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd Mo0.75 O4 W0.25 |
| |
Daturi M, Busca G, Borel M, Leclaire A, Piaggio P |
| |
Journal of Physical Chemistry 101 (1997) 4358-4369 |
|
Vibrational and XRD study of the system Cd W O4 - Cd Mo O4 |
|
_cod_database_code 1001802 |
|
_database_code_amcsd 0013152 |
|
5.158 5.158 11.187 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ |
|
Mo1 0 .25 .125 .75 |
|
W1 0 .25 .125 .25 |
|
Cd1 0 .25 .625 |
|
O1 .242 .408 .042 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K4 Mo8 O52 P12 |
| |
Leclaire A, Monier J, Raveau B |
| |
Journal of Solid State Chemistry 48 (1983) 147-153 |
|
K4 Mo8 P12 O52, A Tunnel Structure Characterized by an Unusual |
|
Valence of Molybdenum |
|
_cod_database_code 1001236 |
|
_database_code_amcsd 0013506 |
|
10.7433 14.0839 8.8519 90 126.42 90 C2/c |
|
atom x y z |
|
Mo1 .24451 .08184 .17016 |
|
K1 .25 .25 .5 |
|
P1 .44330 .20465 .06075 |
|
P2 0 .01061 .25 |
|
O1 .13420 .07401 .29269 |
|
O2 .41202 .15738 .40193 |
|
O3 .32876 .13034 .03349 |
|
O4 .12483 .22548 .09672 |
|
O5 .05233 .05186 -.08101 |
|
O6 .32703 -.02462 .22922 |
|
O7 .5 .26041 .25 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mo2 O12 P3 Tl |
| |
Leclaire A, Monier J, Raveau B |
| |
Journal of Solid State Chemistry 59 (1985) 301-305 |
|
Tl Mo2^IV^ P3 O12: A Molybdenophosphate with a Tunnel Structure |
|
_cod_database_code 1001342 |
|
_database_code_amcsd 0013555 |
|
8.836 9.255 12.288 90 90 90 Pbcm |
|
atom x y z |
|
Mo1 .24728 .029870 .10109 |
|
Tl1 -.18018 .16397 .25 |
|
P1 -.0255 .25 0 |
|
P2 .4084 .3602 .1296 |
|
O1 .2147 .0175 .25 |
|
O2 .1234 -.1507 .0703 |
|
O3 .2986 .0495 -.0606 |
|
O4 .3866 .1994 .1222 |
|
O5 .4287 -.1052 .1153 |
|
O6 .0666 .1624 .0803 |
|
O7 .3564 .4099 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O12 P3 Tl |
| |
Leclaire A, Monier J, Raveau B |
| |
Journal of Solid State Chemistry 59 (1985) 301-305 |
|
TlMo2P3O12: A Molybdenophosphate with a Tunnel Structure |
|
_cod_database_code 1001343 |
|
_database_code_amcsd 0013556 |
|
8.836 9.255 12.288 90 90 90 Pbcm |
|
atom x y z |
|
Mo1 .24728 .029870 .10109 |
|
Tl1 -.18018 .16397 .25 |
|
P1 -.0255 .25 0 |
|
P2 .4084 .3602 .1296 |
|
O1 .2147 .0175 .25 |
|
O2 .1234 -.1507 .0703 |
|
O3 .2986 .0495 -.0606 |
|
O4 .3866 .1994 .1222 |
|
O5 .4287 -.1052 .1153 |
|
O6 .0666 .1624 .0803 |
|
O7 .3564 .4099 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
O19 P5 Si V3 |
| |
Leclaire A, Chahboun H, Groult D, Raveau B |
| |
Journal of Solid State Chemistry 65 (1986) 168-177 |
|
V3 P5 Si O19, a vanadosilicophospahte built up from V2 O9 octahedra |
|
clusters |
|
_cod_database_code 1001683 |
|
_database_code_amcsd 0013586 |
|
14.4671 14.4671 7.4605 90 90 120 P6_3 |
|
atom x y z |
|
V1 .3450 .3210 .05614 |
|
V2 .3393 .3248 .4445 |
|
P1 .2119 .4334 .2492 |
|
P2 .5163 .0961 .2608 |
|
P3 .2334 .0841 .2505 |
|
P4 0 0 .2911 |
|
Si1 -.3333 1/3 .2177 |
|
Si2 1/3 -.3333 .2975 |
|
O1 .3043 .2070 .2510 |
|
O2 .4599 .3974 .2532 |
|
O3 .2664 .3654 .2452 |
|
O4 .2449 .0415 .0741 |
|
O5 .2475 .0319 .4169 |
|
O6 .2672 -.1423 .0838 |
|
O7 .2688 -.1571 .4231 |
|
O8 .4587 .0742 .0866 |
|
O9 .4489 .0504 .4227 |
|
O10 .2449 -.3063 .2223 |
|
O11 -.4227 .2194 .2975 |
|
O12 0 0 -.0019 |
|
O13 .1185 .0677 .2527 |
|
O14 -.3333 1/3 .0080 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo O11 P3 Si |
| |
Leclaire A, Raveau B |
| |
Journal of Solid State Chemistry 71 (1987) 283-290 |
|
Mo P3 Si O11: A silicophosphate of molybdenum(III) |
|
_cod_database_code 1001344 |
|
_database_code_amcsd 0013604 |
|
14.584 8.416 14.180 90 110.05 90 C2/c |
|
atom x y z |
|
Mo1 .09088 .25 .02267 |
|
P1 -.03788 .04756 .14195 |
|
P2 .31616 .09844 .14196 |
|
P3 .38628 .10398 .35802 |
|
Si1 .21046 .25007 .38147 |
|
O1 .23377 .21326 .11828 |
|
O2 .08549 .43527 .11821 |
|
O3 .04877 .10172 .11823 |
|
O4 .12876 .41264 -.07075 |
|
O5 .10645 .06507 -.07045 |
|
O6 -.05580 .27268 -.07059 |
|
O7 -.09733 .19396 .15953 |
|
O8 0 -.03410 .25 |
|
O9 .25 .25 .5 |
|
O10 .21861 .42708 .34057 |
|
O11 .27458 .12886 .34066 |
|
O12 .39187 .14213 .25005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ge3 O25 P6 Si2 |
| |
Leclaire A, Raveau B |
| |
Journal of Solid State Chemistry 75 (1988) 397-402 |
|
Ge3 P6 Si2 O25: A Cage Structure Closely Related to the |
|
Intersecting Tunnel Structure K Mo3 P6 Si2 O25 |
|
_cod_database_code 1001368 |
|
_database_code_amcsd 0013620 |
|
7.994 7.994 16.513 90 90 120 P-31c |
|
atom x y z |
|
Ge1 1/3 -.33333 .02428 |
|
Ge2 -.33333 1/3 .25 |
|
P1 -.33737 .04715 .39208 |
|
Si1 0 0 .15330 |
|
O1 .42337 -.11542 .08972 |
|
O2 .19788 -.24656 -.04130 |
|
O3 -.33410 .13712 .31159 |
|
O4 0 0 .25 |
|
O5 .04513 .20567 .11759 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo Na O7 P2 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 76 (1988) 131-135 |
|
A Mo(III) Phosphate with a Cage Structure: Na Mo P2 O7 |
|
_cod_database_code 1001369 |
|
_database_code_amcsd 0013622 |
|
7.4195 8.1084 9.7598 90 111.868 90 P2_1/c |
|
atom x y z |
|
Mo1 .25843 .00547 .24845 |
|
P1 .07446 .25293 .45875 |
|
P2 -.32763 .21689 .45738 |
|
Na1 .28421 .48235 .28787 |
|
O1 .53989 .08981 .35713 |
|
O2 .30868 -.20968 .38279 |
|
O3 .17033 .12870 .39527 |
|
O4 -.02348 -.08760 .13034 |
|
O5 .19160 .22060 .12102 |
|
O6 .37151 -.10667 .09997 |
|
O7 -.12504 .16453 .44471 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K2 O17 P4 V3 |
| |
Leclaire A, Chahboun H, Groult D, Raveau B |
| |
Journal of Solid State Chemistry 77 (1988) 170-179 |
|
Concerning the Intersecting Tunnel Structure of a Novel |
|
Vanadyldiphosphate K2 (V O3) (P2 O7)2 and Its Structural |
|
Relationships with Other V(V) and V(IV) Phosphates and Relatives |
|
_cod_database_code 1001371 |
|
_database_code_amcsd 0013627 |
|
17.407 11.3438 7.2964 90 90 90 Pna2_1 |
|
atom x y z |
|
V1 .1005 .6612 .25 |
|
V2 .1901 .3392 .2692 |
|
V3 .0013 .0017 .0412 |
|
K1 .1728 .1371 .7612 |
|
K2 .3619 .0352 .2418 |
|
P1 .3247 .3886 -.0430 |
|
P2 .3285 .3916 -.4435 |
|
P3 .0297 .2898 .0511 |
|
P4 .0258 .2936 .4589 |
|
O1 .1534 .5488 .2773 |
|
O2 .1560 .7569 .4344 |
|
O3 .1436 .7662 .0641 |
|
O4 .0273 .6255 .46303 |
|
O5 .0177 .6289 .0933 |
|
O6 .1093 .3465 .0540 |
|
O7 .1092 .3299 .4523 |
|
O8 .2638 .4137 .4163 |
|
O9 .2216 .2074 .2410 |
|
O10 .2504 .4086 .0433 |
|
O11 .0327 .1702 -.0117 |
|
O12 .0071 .0095 .2699 |
|
O13 -.0181 -.1649 .0486 |
|
O14 -.1101 .0328 .0604 |
|
O15 .1112 -.0263 .0309 |
|
O16 -.0078 .2921 .2483 |
|
O17 .3022 .4297 -.237 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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Na O7 P2 Ti |
| |
Leclaire A, Benmoussa A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 77 (1988) 299-305 |
|
Two forms of sodium titanium(III) diphosphate: alpha-Na Ti P2 O7 |
|
closely related to beta-Cristobalite and beta-Na Ti P2 O7 |
|
isotypic with Na Fe P2 O7 |
|
_cod_database_code 1001384 |
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_database_code_amcsd 0013628 |
|
8.697 5.239 13.293 90 116.54 90 P2_1/c |
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atom x y z |
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Ti1 .26328 .2371 .02956 |
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P1 .1667 .7550 .14509 |
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P2 .6839 .2771 .11568 |
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Na1 .4473 .2704 .3103 |
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O1 .0180 .257 -.0581 |
|
O2 .5218 .2267 .1304 |
|
O3 .2531 .0114 .1533 |
|
O4 .2947 -.0954 -.0364 |
|
O5 .3067 .4436 -.0878 |
|
O6 .2729 .5395 .1335 |
|
O7 .1610 .7180 .2634 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Na O7 P2 Ti |
| |
Leclaire A, Benmoussa A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 77 (1988) 299-305 |
|
Two forms of sodium titanium(III) diphosphate: alpha-Na Ti P2 O7 |
|
closely related to beta-Cristobalite and beta-Na Ti P2 O7 |
|
isotypic with Na Fe P2 O7 |
|
_cod_database_code 1001385 |
|
_database_code_amcsd 0013629 |
|
7.394 7.936 9.726 90 111.85 90 P2_1/c |
|
atom x y z |
|
Ti1 .26076 .00861 .24891 |
|
P1 .0719 .2547 .4556 |
|
P2 -.3269 .2127 .4547 |
|
Na1 .2841 .4788 .2918 |
|
O1 .5355 .0863 .3529 |
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O2 .3063 -.2014 .3849 |
|
O3 .1755 .1357 .3917 |
|
O4 -.0130 -.0838 .1343 |
|
O5 .1854 .2159 .1192 |
|
O6 .3685 -.1084 .1024 |
|
O7 -.1249 .1566 .4405 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K Mo O7 P2 |
| |
Leclaire a, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 78 (1989) 220-226 |
|
Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III): |
|
K Mo P2 O7 and K.17 Mo P2 O7 |
|
_cod_database_code 1001405 |
|
_database_code_amcsd 0013634 |
|
7.3758 10.348 8.351 90 106.88 90 P2_1/c |
|
atom x y z |
|
Mo1 .23374 .60021 .76012 |
|
K1 .1774 .3234 .0570 |
|
P1 .4447 .63969 .1942 |
|
P2 .1329 .90101 .8261 |
|
O1 .3442 .5701 .3192 |
|
O2 .0758 .7314 .2471 |
|
O3 .6420 .5838 .2362 |
|
O4 .1345 .5946 .5046 |
|
O5 .3214 .6076 .0217 |
|
O6 .0087 .4967 .2177 |
|
O7 .4594 .7824 .2386 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K0.25 Mo O7 P2 |
| |
Leclaire a, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 78 (1989) 220-226 |
|
Two Molybdenum Diphosphates with a Tunnel Structure Involving Mo(III): |
|
K Mo P2 O7 and K.17 Mo P2 O7 |
|
_cod_database_code 1001406 |
|
_database_code_amcsd 0013635 |
|
21.278 21.278 4.9209 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ |
|
Mo1 .14319 .13582 .44610 |
|
K1 0 .25 -.29271 .5 |
|
P1 .24790 .14298 -.06027 |
|
P2 .14599 .29314 .32871 |
|
O1 .07789 .10227 .18103 |
|
O2 .20690 .16774 .71963 |
|
O3 .15571 .04520 .59595 |
|
O4 .13098 .22445 .29148 |
|
O5 .21145 .11480 .17383 |
|
O6 .28481 .20258 .04863 |
|
O7 .07359 .14914 .71896 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K1.75 O12 P3 Ti2 |
| |
Leclaire A, Benmoussa A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 78 (1989) 227-231 |
|
K2-x Ti2 (P O4)3 with 0< x< 0.5: A Mixed-Valence |
|
Nonstoichiometric Titanophosphate with Langbeinite Structure |
|
_cod_database_code 1001395 |
|
_database_code_amcsd 0013636 |
|
9.8559 9.8559 9.8559 90 90 90 P2_13 |
|
atom x y z occ |
|
Ti1 .58721 .58721 .58721 |
|
Ti2 .85809 .85809 .85809 |
|
K1 .29175 .29175 .29175 |
|
K2 .06618 .06618 .06618 .75 |
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P1 .27407 -.37213 .45889 |
|
O1 .00066 .07490 .35238 |
|
O2 .26636 -.42225 .31360 |
|
O3 .47087 .05361 .29809 |
|
O4 .20400 -.23500 .47771 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K2 O12 P3 Ti2 |
| |
Leclaire A, Benmoussa A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 78 (1989) 227-231 |
|
K2-x Ti2 (P O4)3 with 0< x< 0.5: A Mixed-Valence |
|
Nonstoichiometric Titanophosphate with Langbeinite Structure |
|
_cod_database_code 1001396 |
|
_database_code_amcsd 0013637 |
|
9.8688 9.8688 9.8688 90 90 90 P2_13 |
|
atom x y z |
|
Ti1 .66257 .66257 .66257 |
|
Ti2 .39258 .39258 .39258 |
|
K1 .95591 .95591 .95591 |
|
K2 .18437 .18437 .18437 |
|
P1 .47556 .70937 .37811 |
|
O1 .60215 .82705 .75011 |
|
O2 .45286 .3046 .21980 |
|
O3 .48428 .56425 .32696 |
|
O4 .54510 .72680 .51655 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
K Nb3 O15 P3 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 80 (1989) 12-16 |
|
A Niobium Phosphate Bronze with a Tunnel Structure: K Nb3 P3 O15 |
|
_cod_database_code 1001407 |
|
_database_code_amcsd 0013651 |
|
13.3085 14.7382 6.4615 90 90 90 Pnnm |
|
atom x y z occ |
|
Nb1 .43757 .38721 0 |
|
Nb2 .69285 .27711 0 |
|
Nb3 .35872 -.02661 0 |
|
K1 .0086 .3233 .089 .5 |
|
P1 .27237 .20218 0 |
|
P2 .37506 .37936 .5 |
|
P3 .20613 .50253 0 |
|
O1 .5 .5 0 |
|
O2 .2999 .4445 0 |
|
O3 .3624 .2660 0 |
|
O4 .5659 .3256 0 |
|
O5 .4418 .3866 .3084 |
|
O6 .7709 .3966 0 |
|
O7 .6348 .1539 0 |
|
O8 .8316 .2169 0 |
|
O9 .7046 .2799 .3106 |
|
O10 .2958 .4533 .5 |
|
O11 .3129 .1058 0 |
|
O12 .1404 .4788 .1878 |
|
O13 .5 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mo2 O23 P4 Si4 |
| |
Leclaire A, Borel M, Grandin A, Raveau B |
| |
Journal of Solid State Chemistry 80 (1989) 250-255 |
|
Mo2 P4 Si4 O23, a Molybdenum (V) Silicophosphate Related to the |
|
beta-Cristobalite |
|
_cod_database_code 1001394 |
|
_database_code_amcsd 0013656 |
|
8.415 5.215 11.190 77.77 77.77 73.11 P-1 |
|
atom x y z |
|
Mo1 .2544 .2910 .14829 |
|
P1 .3147 -.1585 -.0528 |
|
P2 .1891 .7510 .3317 |
|
Si1 .3130 .5584 .5722 |
|
Si2 -.1870 -.0574 .2863 |
|
O1 .2551 -.0001 .3031 |
|
O2 .3037 .548 -.0059 |
|
O3 .2627 .002 .0528 |
|
O4 .2892 .532 .2587 |
|
O5 .0462 .408 .1699 |
|
O6 .5194 .143 .1318 |
|
O7 .1737 -.028 -.1379 |
|
O8 .1837 .638 .4728 |
|
O9 .0020 -.174 .3165 |
|
O10 -.2808 -.294 .3368 |
|
O11 -.2800 .198 .3539 |
|
O12 .5 .5 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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