American Mineralogist Crystal Structure Database

149 matching records for this search.

Sinjarite
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Leclaire A, Borel M M
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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
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Br2CaH12O6
 
Leclaire A, Borel M
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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
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Antarcticite
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Leclaire A, Borel M
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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
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Ca Cl H4 N O5
 
Leclaire A, Borel M
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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
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Ghiaraite
 
Leclaire A, Borel M M
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Acta Crystallographica B35 (1979) 585-588
Liaisons hydrogene et coordination du calcium dans les cristaux de CaCl2*4H2O alpha
Locality: synthetic
_database_code_amcsd 0019787
6.5932 6.3673 8.5606 97.83 93.50 110.58 P-1
atom       x       y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca    .11886 -.01387 .26140 .00833 .00946 .00713  .00332  .00043 -.00038
Cl1   .29090 -.27763 .05027 .01266 .01313 .00608  .00566  .00188  .00069
Cl2  -.24963 -.23938 .41330 .01049 .01329 .00679  .00174  .00103 -.00018
O1   -.18298 -.18677 .04402 .01105 .01409  .1064  .00382  .00096 -.00139
O2   -.01529  .28903 .27183 .01607 .01302 .00819  .00682 -.00123  .00094
O3    .47923  .24134 .26680 .01368 .01644 .00748 -.00048  .00314 -.00130
O4    .24816 -.25291 .41486 .01593 .01666 .00703  .00845  .00049  .00085
H11   -.3047  -.1928  .0754
H12   -.2071  -.3242  .0171
H21    .0677   .4132  .3157
H22   -.0842   .3082  .1940
H31    .5429   .3751  .3055
H32    .5449   .3751  .1934
H41    .3803  -.2372  .4052
H42    .2391  -.2334  .5101
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Tachyhydrite
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Leclaire A, Borel M, Monier J
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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
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CaCl2*4H2O
 
Leclaire A, Borel M, Monier J
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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
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Cd2 Cl6 H24 Ni O12
 
Leclaire A, Borel M
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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
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Cd4 Cl10 H20 Ni O10
 
Leclaire A, Borel M
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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
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Cd Cl6 H24 Ni2 O12
 
Leclaire A, Borel M
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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
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Nb2(PO4)3
 
Leclaire A, Borel M, Grandin A, Raveau B
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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
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K2Mo3AlP8O28
 
Leclaire A, Borel M M, Grandin A, Raveau B
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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
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K0.75MoNbP3O12
 
Leclaire A, Borel M M, Grandin A, Raveau B
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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
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KMo2P3O13
 
Leclaire A, Borel M M, Grandin A, Raveau B
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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
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K O7 P2 V
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
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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
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Nb9 O25 P
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
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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
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K O25 P6 Si2 Ti3
 
Benmoussa A, Borel M, Grandin A, Leclaire A, Raveau B
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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
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Cs O25 P6 Si2 Ti3
 
Benmoussa A, Borel M, Grandin A, Leclaire A, Raveau B
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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
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Mo2 O13 P3 Tl
 
Costentin G, Borel M, Grandin A, Leclaire A, Raveau B
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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
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K O5 P V
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
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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
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Ba O14 P4 V2
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
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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
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K4 Nb8 O34 P4 Si
 
Leclaire A, Borel M, Chardon J, Grandin A, Raveau B
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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
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O10 P2 Pb V2
 
Grandin A, Chardon J, Borel M, Leclaire A, Raveau B
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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
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Ba0.84 Nb8 O34 P5 Rb3
 
Gueho C, Borel M, Grandin A, Leclaire A, Raveau B
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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
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K3 Nb8 O21
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
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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
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Ca0.75 K6.5 Nb14 O47 Si4
 
Borel M, Chardon J, Grandin A, Leclaire A, Raveau B
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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
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Tl2Mo2P2O11
 
Guesdon A, Borel M, Grandin A, Leclaire A, Raveau B
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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
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Ca2 O7 P2
 
Boudin S, Grandin A, Borel M, Leclaire A, Raveau B
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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
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CdV2(P2O7)2
 
Boudin S, Grandin A, Leclaire A, Borel M, Raveau B
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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
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Mo2 O11 P2 Rb2
 
Guesdon A, Leclaire A, Borel M, Grandin A, Raveau B
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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
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Ca O9 P2 V2
 
Boudin S, Grandin A, Leclaire A, Borel M, Raveau B
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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
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Li Mo O7 P2
 
Ledain S, Leclaire A, Borel M, Raveau B
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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
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Mo Na0.3 O7 P2
 
Leclaire A, Borel M, Grandin A, Raveau B
Download zk/vol184/ZK184_247.pdf
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
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K Mo2 O13 P3
 
Leclaire A, Borel M, Grandin A, Raveau B
Download zk/vol188/ZK188_77.pdf
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
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Al Mo O9 P2
 
Leclaire A, Borel M, Grandin A, Raveau B
Download zk/vol190/ZK190_135.pdf
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
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Mo2 O15 P4
 
Costentin G, Leclaire A, Borel M, Grandin A, Raveau B
Download zk/vol201/ZK201_53.pdf
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
_database_code_amcsd 0013628
8.697 5.239 13.293 90 116.54 90 P2_1/c
atom      x      y      z
Ti1  .26328  .2371 .02956
P1    .1667  .7550 .14509
P2    .6839  .2771 .11568
Na1   .4473  .2704  .3103
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
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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 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
O2    .3063 -.2014  .3849
O3    .1755  .1357  .3917
O4   -.0130 -.0838  .1343
O5    .1854  .2159  .1192
O6    .3685 -.1084  .1024
O7   -.1249  .1566  .4405
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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
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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
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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
P1   .27407 -.37213 .45889
O1   .00066  .07490 .35238
O2   .26636 -.42225 .31360
O3   .47087  .05361 .29809
O4   .20400 -.23500 .47771
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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
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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
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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
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K7 Nb14.13 O60 P8.87
 
Leclaire A, Benabbas A, Borel M, Grandin A, Raveau B
 
Journal of Solid State Chemistry 83 (1989) 245-254
A Niobium Phosphate Bronze Closely Related to the ITB Tumgsten Bronzes:
K7 Nb14+x P9-x O6$0 (x= 0.13)
_cod_database_code 1001417
_database_code_amcsd 0013667
36.883 10.603 6.4526 90 90 90 Pmma
atom      x     y     z  occ
Nb1  .44489 .1762 .2429
Nb2  .34235 .1775 .2539
Nb3  .44584    .5 .0173
Nb4     .25 .1830 .4548
Nb5  .34155    .5 .0438
P1   .67583 .2380 .2473
P2   .53909 .2367 .2548
P3      .25    .5  .276 .864
Nb6     .25    .5  .276 .136
K1    .6071     0  .256
K2      .25     0 -.042
K3       .5    .5    .5
K4    .3885    .5 .5326
K5      .75    .5  .226
O1    .3953 .1603  .235
O2    .4415 .3667  .205
O3    .5525 .1619  .069
O4    .4983 .2265  .272
O5    .5580 .1817  .446
O6    .4563     0  .255
O7    .3403     0  .291
O8    .6612 .1618  .060
O9    .6510 .2041  .434
O10   .3468 .3640  .224
O11   .2896 .1840  .275
O12   .5514 .3761  .237
O13      .5    .5     0
O14   .3905    .5 -.036
O15   .2843    .5  .124
O16   .6730  .377  .200
O17   .7148 .1996  .290
O18     .25  .379  .425
O19     .25     0  .486
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Mg3 O24 P6 Ti4
 
Benmoussa A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 84 (1990) 299-307
A new phosphate of trivalent titanium Mg3Ti4P6O24
_cod_database_code 1001440
_database_code_amcsd 0013672
6.3911 7.9616 9.4299 67.614 69.348 79.327 P-1
atom      x      y      z  occ
Ti1  .97299 .22092 .47552
Ti2  .77344 .03995 .12286 .667
Mg1  .77344 .03995 .12286 .333
Ti3      .5     .5      0 .667
Mg2      .5     .5      0 .333
Mg3  .49665 .68976 .28653
P1   .04248 .64357 .22790
P2   .52306 .27522 .36916
P3   .25010 .08515 .16701
O1   .85261 .31374 .66518
O2   -.0020 .44417 .29391
O3   -.3728 .28525 .49140
O4    .2844  .2240 .46119
O5    .0974 .04202 .34575
O6   .46264 .95653 .16568
O7   .81889 .75637 .22662
O8    .7856 .31067 .94403
O9    .6636 .13884 .29106
O10  .88489 .96158 .91927
O11   .5303 .46389 .23290
O12   .3179 .27954 .08618
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K3 Nb6 O26 P4
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 84 (1990) 365-374
A novel niobium phosphate bronze with a tunnel structure,
K3Nb6P4O26, member n=infinity of the series
(K3Nb6P4O26)n . KNb2PO8
_cod_database_code 1001441
_database_code_amcsd 0013673
14.7484 31.582 9.3859 90 90 90 Pnma
atom     x      y     z
Nb1  .0996 .69040 .3636
Nb2  .0896 .56795 .3625
Nb3  .0996 .44548 .3684
Nb4  .2049 .69011 .0066
Nb5  .2904 .69061 .6324
Nb6  .5079 .44003 .5014
K1   .3676    .75  .248
K2   .4636    .25   .25
K3   .0963  .6240 .7248
K4   .3348  .5032 .2525
P1   .4868  .6714 .4470
P2   .0853  .3320 .4201
P3   .2190  .4200 .0779
P4   .2076  .5792 .0567
O1    .069    .75  .354
O2   -.003  .6789  .213
O3   .0057  .6869  .528
O4   .1924  .6973  .497
O5    .183  .6946  .209
O6    .098  .6253  .385
O7    .010  .5641  .208
O8   -.001  .5520  .499
O9   .1901  .5647  .526
O10  .1956  .5697  .217
O11   .114  .5020  .351
O12  .0241  .4355  .203
O13   .200  .4423  .517
O14  .2107  .4354  .229
O15   .088  .3798  .417
O16   .213    .75 -.008
O17  .0692  .6925 -.029
O18  .3388  .6873  .023
O19   .218  .6821 -.206
O20   .209  .6259  .022
O21   .299    .75  .647
O22   .397  .6854  .766
O23  .3998  .6947  .488
O24   .285  .6272  .575
O25     .5     .5    .5
O26   .371  .4409  .476
O27  .6473  .4396  .520
O28   .514  .3755  .509
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K4 Nb8 O34 P5
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 87 (1990) 360-365
The niobium phosphate bronze K5-xNb8P5O34, a new tunnel
structure, first member of the series (K3Nb6P4O26)n .
KNb2PO8
_cod_database_code 1001449
_database_code_amcsd 0013681
13.904 6.453 20.64 90 125.05 90 P2/c
atom      x      y      z occ
Nb1  .16613 .98280 .05406
Nb2  .24102 .99468 .26477
Nb3  .53830 .77407 .35353
Nb4  .74862 .77185 .56941
P1        0  .1529    .25
P2   .22103  .4980 .05104
P3   .30488  .4971 .31915
K1       .5  .2743    .25
K2    .4396  .7474  .5162  .5
K3    .0092  .6430  .1360 .45
K4    .0444   .504  .1279 .32
K5    .0571  .6856  .3357 .23
O1        0      0      0
O2    .1895 -.0175  .1619
O3    .3447 -.0349  .1235
O4    .1734 -.0525 -.0330
O5    .1732  .2900  .0573
O6    .1544  .6721  .0618
O7    .4083 -.0397  .3165
O8    .2768  .0353  .3778
O9    .0728  .0114  .2331
O10   .2509  .3056  .2636
O11   .2255  .6871  .2733
O12   .6055  .7849  .4697
O13   .4290  .5329  .3404
O14   .6475  .5147  .3830
O15      .5  .7214    .25
O16   .6910  .5382  .6059
O17   .8020  .5173  .5308
O18   .9181  .7127  .6770
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Mo2 Na O13 P3
 
Leclaire A, Borel M, Grandin A, Raveau B
 
Journal of Solid State Chemistry 89 (1990) 10-15
epsilon-NaMo2P3O13, a new structural form of the Mo(V)
phosphates series AMo2VP3O13
_cod_database_code 1001445
_database_code_amcsd 0013684
6.352 7.448 10.991 75.08 85.33 79.10 P-1
atom      x      y      z
Mo1  .21573 .21226 .08508
Mo2  .24357 .19432 .59317
P1   .74282 .19750 .66237
P2   .11903 .47629 .30773
P3   .73572 .07237 .10861
Na1   .6551  .4024  .2543
O1    .2362  .3698 -.0520
O2    .5241  .2008  .1314
O3    .2706 -.0145  .0139
O4    .2421 -.0047  .2545
O5   -.0956  .1978  .1008
O6    .1279  .3923  .1969
O7    .3176 -.0254  .5786
O8   -.0722  .2142  .5643
O9    .2194  .1049  .7831
O10   .5274  .2743  .6003
O11   .2603  .3473  .4128
O12   .1088  .4585  .6498
O13   .2375  .6553  .2558
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Mo2 Na O13 P3
 
Costentin G, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 89 (1990) 31-38
zeta-NaMo2P3O13, a second form of pentavalent molybdenum sodium
phosphate
_cod_database_code 1001446
_database_code_amcsd 0013685
6.3682 22.2546 8.6172 90 126.139 90 P2_1/c
atom     x      y      z
Mo1  .2559 .20833 .04173
Mo2  .5520 .43650  .2793
P1   .6439  .2964  .4170
P2   .5319  .5827  .1516
P3   .0208  .5995  .7976
Na1  .9661  .1306  .3016
O1    .189  .2764  -.057
O2    .578  .1876  .0600
O3   -.060  .2076   .046
O4    .059  .1608  .7953
O5    .510  .2376   .314
O6    .309  .1243   .180
O7    .716  .4408   .519
O8    .482  .5225   .209
O9    .553  .3475  .2691
O10   .186  .4327   .200
O11   .868  .4418  .2770
O12   .366  .4229 -.0332
O13   .247  .6130  .0188
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Na4 Nb8 O35 P6
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 89 (1990) 75-82
A niobium phosphate bronze closely related to the tungsten phosphate
bronzes family: Na4Nb8P6O35
_cod_database_code 1001447
_database_code_amcsd 0013686
8.4992 15.3390 10.5913 90 90 90 Pbam
atom      x      y      z occ
Nb1  .09915 .10776 .18127
Nb2   .0776 .42436     .5
Nb3  -.0016  .4877  .1735  .5
P1    .1972  .0928     .5
P2    .2122  .3218  .2336
Na1   .4102  .2916     .5
Na2    .441  .2103      0
O1     .075  .1178      0
O2    .1074  .1223  .3809
O3     .200  .2237   .184  .5
O4     .133  .2460   .177  .5
O5     .391  .3158   .209  .5
O6     .372  .3510   .207  .5
O7     .285  .0484   .176  .5
O8     .316  .0890   .179  .5
O9     .036 -.0073  .1976  .5
O10       0     .5  .3571
O11    .364  .1384     .5
O12   .1761  .3292  .3744
O13    .221 -.0066     .5
O14       0     .5      0
O15    .087  .3736   .163  .5
O16    .141  .4025   .162  .5
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Ba Mo2 O16 P4
 
Costentin G, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 89 (1990) 83-87
A molybdenum V diphosphate, BaMo2P4O16
_cod_database_code 1001448
_database_code_amcsd 0013687
6.4394 12.378 9.1613 90 123.92 90 P2_1/c
atom      x      y      z
Ba1       0      0     .5
Mo1  .45795 .18924 .16072
P1    .8753  .3066  .5674
P2    .6571  .4437  .2509
O1    .3140  .1557 -.0495
O2    .8063  .1706  .1980
O3    .4659  .3520  .1501
O4    .1551  .2127  .1684
O5    .5054  .0380  .2584
O6    .7234  .2161  .4423
O7    .8196  .4130  .4542
O8    .8224  .4695  .1927
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Ca0.504 Cs2 Nb6 O24 P3
 
Costentin G, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 90 (1991) 279-284
A niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24
_cod_database_code 1001859
_database_code_amcsd 0013695
13.3799 13.3799 10.3713 90 90 120 R32
atom      x      y      z  occ
Cs1   .3587  .3353  .2211 .333
Nb1  .52097 .16219 .01378
P1   .22882      0      0
O1    .1486  .9776  .1159
O2    .1800      0     .5
O3    .3459  .1075  .0254
O4    .4746      0      0
O5    .6770  .2174  .0300
Ca1       0      0      0 .504
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K6 O16 P4 V2
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 91 (1991) 264-270
A new vanadium III potassium phosphate with a cage structure:
K6V2P4O16
_cod_database_code 1001477
_database_code_amcsd 0013708
9.578 11.097 18.127 90 121.67 90 P2_1/c
atom     x      y     z
V1   .5541  .1308 .1316
V2   .0394  .6560 .6140
K1   .2896  .1185 .4940
K2   .7416  .1006 .0015
K3   .4336  .0766 .3178
K4   .4466  .3612 .2596
K5   .0409  .0973 .2468
K6   .9808  .3812 .0800
P1   .2107  .8617 .6464
P2   .3272  .3613 .4080
P3   .1770  .1234 .1000
P4   .7215  .3362 .1644
O1    .446  .1538 .0069
O2   .5437  .3142 .1467
O3   .3462  .0730 .1217
O4   .6549  .1071 .2594
O5   .7658  .2092 .1477
O6    .603 -.0419 .1238
O7   .1668  .6244 .7417
O8   .0399  .8452 .6342
O9   -.088  .6940 .4877
O10  .0699  .4851 .5927
O11  .8409  .5976 .6104
O12  .2437  .7337 .6223
O13   .216  .9594 .5879
O14  .3178  .2440 .3655
O15  .1968  .2086 .1704
O16   .722  .4353 .1051
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K2 Na1.73 Nb8 O34 P5
 
Benabbas A, Borel M, Grandin A, Chardon J, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 91 (1991) 323-330
The niobium phosphate bronze beta-K2Na2-xNb8P5O34, second
form of the first member of the series (K3Nb6P4O26)nKNb2PO8
_cod_database_code 1001478
_database_code_amcsd 0013709
10.612 10.612 6.384 90 90 90 P-4m2
atom      x      y      z occ
Nb1      .5 .18295 .20093
Nb2  .17682 .17682      0
P1       .5     .5      0
P2   .24040 .24040     .5
O1       .5      0   .256
O2    .3649  .1753  .0200
O3    .3793  .2155  .4548
O4       .5  .3841   .151
O5    .1776      0  .0340
O6    .1592  .1978  .3114
Na1      .5     .5     .5 .73
K1        0      0     .5
K2        0     .5  .2965  .5
Na2       0     .5  .2965  .5
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Na6 Nb8 O35 P5
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 92 (1991) 51-56
A niobium phosphate "bronze" closely related to the
Ba4/3Nb6Si4/4O26 structure: Na6Nb8P5O35
_cod_database_code 1001481
_database_code_amcsd 0013712
8.9185 8.9185 30.055 90 90 120 R32
atom     x      y      z
Nb1  .2341 -.0090 .06328
Nb2      0      0 .23608
P1     1/3    2/3  .0711
P2   .4413      0     .5
Na1  .7862      0     .5
Na2   .583      0      0
O1    .229      0      0
O2   .2526 -.0364  .1314
O3   .4933   .140  .0658
O4    .261  .7782  .0514
O5    .187   .171  .0696
O6   .1996  .1422  .1897
O7     1/3    2/3  .1212
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O31 P6 Rb6 V6
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 94 (1991) 274-280
A mixed valence vanadium phosphate with a tunnel structure:
Rb6V6P6O31
_cod_database_code 1001498
_database_code_amcsd 0013720
7.0656 13.4988 14.4198 90 90 90 Pnma
atom      x      y      z occ
Rb1   .0962 .00833 .16277
Rb2   .1080    .25 .99396
V1    .1492  .1246  .4231
V2    .2598    .75  .2401
P1    .0421  .8999  .3809
P2    .3523    .25  .2603  .5
P3    .2637    .25  .2402  .5
O1    .3235  .0684  .4716
O2     .205    .25  .4560
O3    .0275  .0124  .3586
O4   -.0551  .1170  .5138
O5    .2645  .1569  .2972
O6     .045    .75  .2000
O7    .3646  .6477  .1590
O8    .2219  .6432  .3364
O9     .390    .25  .1582
O10    .058    .25   .190  .5
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Mo3 Na O16 P3
 
Costentin G, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 95 (1991) 168-175
A molybdenophosphate with a mixed valence of molybdenum,
Mo(VI)-Mo(V): NaMo3P3O16
_cod_database_code 1001730
_database_code_amcsd 0013721
6.4023 7.6097 12.7395 80.031 79.039 83.517 P-1
atom      x      y      z
Mo1  .20382 .21539 .54109
Mo2  .40953 .75135 .16255
Mo3  .05866 .20623 .14284
P1    .5726  .1656  .1026
P2    .3077  .8543  .4210
P3    .0645  .4818  .3166
Na1   .5981  .3333  .3316
O1    .1922  .0498  .6451
O2   -.1002  .2238  .5216
O3    .5179  .2567  .5220
O4    .3039  .0525  .4278
O5    .1366  .4249  .6224
O6    .2269  .4094  .3892
O7    .0872  .3130  .0163
O8   -.0206  .3298  .2735
O9   -.2587  .2028  .1665
O10   .1266 -.0145  .1344
O11   .3575  .2384  .1630
O12   .6057  .5952  .1821
O13   .3770  .7329  .0120
O14   .1603  .6064  .2160
O15   .3542  .8408  .3012
O16   .5772  .9652  .1015
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Na2.667 Nb6 O26 P4
 
Benabbas A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 95 (1991) 245-252
Na2+x Nb6 P4 O26 : a novel niobium phosphate bronze isotypic of the m=3
member of the MPTBp family
_cod_database_code 1001698
_database_code_amcsd 0013722
19.80499 14.3859 5.3960 90 90 90 P2_12_12
atom      x      y     z
Nb1       0      0 .2640
Nb2  .33090 .97971 .2372
Nb3  .11669 .10021 .7647
Nb4  .43601 .09682 .7459
Nb5  .77765 .11139 .7414
P1    .2158  .1654  .264
P2    .5369  .1787  .253
P3    .8842  .1708 .2332
Na1   .0587  .2161  .242
Na2   .3779  .2060  .246
O1    .0642  .0530  .023
O2   -.0453  .1262  .271
O3    .0598  .0459  .517
O4    .2595  .0781  .273
O5    .3915  .0540  .474
O6    .2765 -.0931  .026
O7    .4030  .8874  .214
O8    .3714  .0546 -.022
O9    .2940 -.0832  .536
O10   .0626  .2218  .765
O11   .1737  .1721  .493
O12   .1686  .1680  .036
O13   .1849  .0094  .757
O14   .3910  .2242  .712
O15      .5      0  .780
O16   .4855  .1653  .054
O17   .5085  .1655  .514
O18   .7627  .2516  .725
O19   .8577  .1543 -.024
O20   .8400  .1315  .441
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H2 Na5 O15 P3 V2
 
Benhamada L, Grandin A, Borel M, Leclaire A, Leblanc M, Raveau B
 
Journal of Solid State Chemistry 96 (1992) 390-396
Na5 V2 P3 O14 . H2 O, a tetravalent vanadium phosphate with alayer
structure and a pure pyramidal coordination of V(IV)
_cod_database_code 1000472
_database_code_amcsd 0013726
6.3089 20.10379 5.1172 90 91.134 90 Cm
atom      x      y     z
V1       .5 .15103    .5
P1   -.0030  .1856 .5153
P2    .6507      0  .558
Na1    .832  .0858  .028
Na2   .2546  .2401 -.004
Na3    .179      0  .614
O1     .244      0  .115
O2    -.015  .1887  .224
O3     .501  .1542  .210
O4     .196  .1476  .622
O5     .502  .2441  .644
O6     .803  .1492  .634
O7     .503  .0599  .632
O8     .847      0  .734
O9     .699      0  .273
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KV3P4O17
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 97 (1992) 131-140
A new mixed-valence vanadium phosphate with an intersecting tunnel
structure: KV3P4O17
_cod_database_code 1001593
_database_code_amcsd 0013732
7.8654 10.0104 16.2715 90 90 90 P2_12_12_1
atom     x     y     z
V1   .7880 .3222 .1529
V2   .2910 .2473 .4940
V3   .2846 .3185 .1521
P1   .1912 .6357 .1860
P2   .1997 .5614 .4655
P3   .1902 .1368 .3143
P4    .192 .0607 .0367
K1    .504 .4553 .3214
O1    .998  .332 .1631
O2    .729  .248 .2660
O3    .486  .312 .1442
O4    .760  .137  .111
O5    .717  .503  .198
O6    .777  .382  .042
O7    .313  .327 .5958
O8    .258  .084  .552
O9    .483  .229  .464
O10   .254  .414  .447
O11   .177  .173  .406
O12   .274  .502  .200
O13   .223  .390  .040
O14   .266  .247  .265
O15   .228  .135  .115
O16   .002  .621 .2156
O17   .003  .560  .481
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K7.333 O48.667 P12 V10
 
Benmoussa A, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 97 (1992) 314-318
Langbeinite, a host lattice for "V3O" clusters: the trivalent
vanadium phosphate K11V15P18O73
_cod_database_code 1001555
_database_code_amcsd 0013733
9.896 9.896 9.896 90 90 90 P2_13
atom      x      y      z   occ
P1    .4804  .7101  .3753
V1   .66315 .66315 .66315
V2   .39579 .39579 .39579
V3    .4674  .1742  .5895 .1667
K1    .1812  .1812  .1812
K2    .9562  .9562  .9562 .8333
O1    .5993  .8337  .7494
O2    .4552  .3018  .2300
O3    .4905  .5632  .3288
O4    .5599  .7336  .5061
O5    -.016  -.016  -.016 .1667
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Ba O10 P2 V2
 
Grandin A, Chardon J, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 99 (1992) 297-302
BaV2P2O10, a new tetravalent vanadium phosphate with a tunnel
structure
_cod_database_code 1001542
_database_code_amcsd 0013739
5.2204 9.1702 16.3247 90 92.757 90 P2_1/c
atom      x      y      z
Ba1  .00266 .20027 .18004
V1   .11936 .81937 .06397
V2   .45604 .04678 .34292
P1    .3913 .29316 .02522
P2    .3826 .40559 .32798
O1    .1600  .6711  .1149
O2    .8462  .8087 -.0244
O3    .8591  .9291  .1232
O4    .3531  .7907 -.0267
O5    .3701  .9440  .1233
O6    .1927 -.0234  .3055
O7    .3921  .2488  .2952
O8    .6551  .0132  .2440
O9    .6229  .8728  .3918
O10   .3646  .1072  .4514
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Na3.04 Nb7 O29 P4
 
Benabbas A, Leligny H, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 101 (1992) 137-144
Na4-xNb7P4O29: A Phosphate Niobium Bronze Intergrowth of the
Members M=3 snd M=4 of the MPTB's Series Nax(NbO3)2m(PO2)4
_cod_database_code 1001538
_database_code_amcsd 0013753
32.850 5.3484 13.252 90 97.79 90 C2/c
atom      x     y      z occ
Nb1       0     0      0
Nb2   .3183 .5011 .02287
Nb3  .22724 .4785 .32190
Nb4  .04595 .4973 .17911
P1   .14822  .487  .1205
P2   .42169  .503  .1525
Na1   .1318  .507  .3634
Na2  -.0976  .009 -.0995 .52
O1   -.0468 -.025  .0780
O2    .0270 -.286  .0731
O3    .0299  .207  .1076
O4    .3791  .459  .0956
O5    .3066  .730  .1235
O6    .3024  .227  .0847
O7    .2710  .564 -.0695
O8    .3401  .278 -.0883
O9    .3482  .821 -.0378
O10   .1737  .562  .2216
O11   .2478  .291  .2264
O12       0  .515    .25
O13   .1029  .480  .1375
O14   .0722  .798  .2645
O15   .0755  .264  .3037
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Na2 O8 P2 V
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 101 (1992) 154-160
Na2VP2O8: A Tetravalent Vanadium Diphosphate with a Layered Structure
_cod_database_code 1001539
_database_code_amcsd 0013754
7.7178 13.3233 6.287 90 99.49 90 P2_1/c
atom      x      y      z
V1   .22827 .42441 .27003
P1   .35999 .62441 .54265
P2   .17255 .48123 .75090
Na1   .0735 .70519  .1615
Na2   .5190 .36430  .9288
O1    .3635  .5616  .3562
O2    .4659  .3591  .3033
O3    .1118  .3265  .1913
O4    .2299 .40891  .5899
O5    .0227  .5227  .2451
O6    .2803  .4643 -.0263
O7    .2184 .59215  .6856
O8    .2864 .73565  .4742
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KV4P7O24
 
Benhamada L, Grandin A, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 104 (1993) 193-201
A vanadium(III) phosphate with V2O10 octahedral units: KV4P7O24
_cod_database_code 1001564
_database_code_amcsd 0013776
10.0846 10.2309 10.8283 112.757 109.226 104.675 P-1
atom      x      y      z
V1   .75498 .14970 .25561
V2   .37412 .22301 .88604
V3   .07363 .68772 .07401
V4   .42673 .58143 .41113
P1   .38321 .93742 .11691
P2   .50103 .27387 .24211
P3   .24365 .81280 .43424
P4   .30263 .51073 .05170
P5   .99840 .00662 .22450
P6   .06493 .32096 .26257
P7   .27241 .13098 .52037
K1   .86440 .57356 .32447
O1    .9650  .3223  .3413
O2    .5537 -.0451  .1739
O3    .6906  .1085  .0473
O4    .6707  .3016  .2972
O5    .8275  .1810  .4606
O6    .8330 -.0211  .1979
O7    .2677  .3530 -.0790
O8    .4323  .2682  .0949
O9    .5868  .3615 -.0465
O10   .2770  .1781  .6701
O11   .1106  .7126  .2713
O12   .2904  .8387  .1580
O13   .0022  .6650  .8746
O14   .8620  .4885 -.0102
O15   .0154  .8714  .1277
O16   .2299  .4409  .3745
O17   .4898  .3945  .3726
O18   .3749  .7671  .4623
O19   .6400  .7391  .4934
O20   .3682  .5274  .2067
O21   .4020  .1099  .2180
O22   .3177  .9912  .4671
O23   .0668  .1482  .2040
O24   .0922  .0635  .4002
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K2Mo2P2O11
 
Gueho C, Borel M, Grandin A, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 104 (1993) 202-208
A Mo(V) monophosphate with an intersecting tunnel structure: K2Mo2P2O11
_cod_database_code 1001565
_database_code_amcsd 0013777
9.867 10.122 9.903 90 97.95 90 P2_1/c
atom      x      y      z occ
Mo1  .34571 .08548 .13802
Mo2  .07300 .31979 .14807
P1    .3938  .3789  .3156
P2    .1276  .0753  .3567
K1        0      0      0
K2    .7635  .1755  .3033
K3    .5092  .0823  .5112  .5
O1    .2822 -.0602  .0766
O2    .4282  .1449 -.0288
O3    .2761  .0607  .3259
O4    .5308  .0043  .2248
O5    .1916  .1912  .0963
O6    .4430  .2596  .2409
O7   -.0758  .2569  .0677
O8   -.0338  .4740  .2275
O9    .1309  .4492  .0107
O10   .0638  .2132  .3232
O11   .2419  .4076  .2763
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AgV2P2O10
 
Grandin A, Chardon J, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 104 (1993) 226-231
A mixed valent vanadium phosphate closely related to BaV2P2O10: AgV2P2O10
_cod_database_code 1001566
_database_code_amcsd 0013778
5.256 8.117 16.966 90 91.46 90 P2_1/c
atom      x      y      z
Ag1  .07526 .20627 .18857
V1   .14413 .86962 .06988
V2   .46419 .03216 .35275
P1    .3664 .26446 .01677
P2    .3564 .42347 .31759
O1    .1727  .6911  .1095
O2    .8632  .8546 -.0134
O3    .8820  .9710  .1386
O4    .3837  .8271 -.0141
O5    .3988  .9799  .1413
O6    .2285 -.0757  .3237
O7    .3582  .2360  .3028
O8    .6749  .0052  .2649
O9    .6566  .8633  .4057
O10   .3416  .1103  .4478
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Cd5V3P6O25
 
Crespoa P, Grandin A, Borel M, Leclaire A, Raveau B
 
Journal of Solid State Chemistry 105 (1993) 307-312
A new mixed-valent vanadium phosphate with a tunnel structure Cd5V3P6O25
_cod_database_code 1001568
_database_code_amcsd 0013782
16.861 4.710 24.160 90 103.07 90 C2/c
atom      x      y      z
Cd1       0      0      0
Cd2  .16719  .4781 .20952
Cd3  .44023 -.0237 .11704
V1        0 -.0605    .25
V2   .26883  .4943 .41304
P1   .32368  .5112 .17458
P2   .07178 -.0450 .14065
P3   .15001  .4724 .00305
O1        0   .277    .25
O2    .0627   .803  .1967
O3    .0950   .847  .3118
O4    .1681   .271  .3622
O5    .3653   .705  .4636
O6    .2891  .1618  .4579
O7    .3436   .360  .3644
O8    .2452  .8139  .3538
O9    .1834  .6242  .4512
O10   .3005   .612  .2300
O11   .0644  .2750  .1483
O12   .0032   .859  .0918
O13   .0693   .625 -.0221
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Cs(MoO)P2O7
 
Guesdon A, Borel M, Leclaire A, Grandin A, Raveau B
 
Journal of Solid State Chemistry 108 (1994) 46-50
A molybdenum (V) diphosphate closely related to the alpha-NaTiP2O7 structure:
Cs(MoO)P2O7
_cod_database_code 1001618
_database_code_amcsd 0013789
5.1340 11.707 12.063 90 91.77 90 P2_1/n
atom     x      y      z
Mo1  .2365 .04536 .18973
Cs1  .7688 .33667 .05123
P1   .7646  .1668  .3101
P2   .7781  .3972  .4185
O1    .238 -.0362  .3029
O2    .026  .1750  .2542
O3    .551  .1379  .2233
O4   -.097 -.0083  .1164
O5    .440 -.0717  .1000
O6    .247  .1455  .0339
O7    .763  .0989  .4119
O8    .699  .2986  .3341
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H1.8 Mo2 O10.9 P2 Rb
 
Leclaire A, Borel M, Grandin A, Raveau B
 
Journal of Solid State Chemistry 108 (1994) 177-183
The mixed valent molybdenum monophosphate RbMo2P2O10.(1-x)H2O:
an intersecting tunnel structure isotypic with leucophosphite
_cod_database_code 1001614
_database_code_amcsd 0013791
9.789 9.752 12.347 90 128.81 90 P2_1/c
atom       x      y      z occ
Mo1   .24602  .1966 .16663
Mo2  -.01442  .0319 .39763
P1     .1526  .3084  .3593
P2     .6313  .0142  .3403
Rb1    .6475  .3215  .1264 .85
Rb2     .662   .182   .038  .1
Rb3       .5      0      0  .1
O1      .114   .066  .1273
O2     .2818  .2524  .3394
O3     .2639  .1608  .0150
O4     .0647  .3501  .0589
O5     .4759  .0986  .3000
O6     .4251  .3709  .2165
O7     .0063  .2066  .3144
O8    -.0693 -.0610  .2254
O9     .2391 -.0087  .4971
O10   -.2676  .0822  .2943
O11     .753   .338   .488  .9
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