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SrHAsO4.H2O |
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Jimenez A, Prieto M, Salvado M A, Garcia-Granda S |
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American Mineralogist 89 (2004) 601-609 |
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Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O |
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solid-solution in aqueous environments |
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_database_code_amcsd 0003467 |
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7.4361 8.4808 14.348 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sr -.3618 .1819 .0814 .012 .011 .012 .013 .002 -.001 -.002 |
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As .1450 .0540 .1125 .010 .011 .011 .009 .000 .000 .000 |
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O1 .2011 .1591 .2128 .019 .027 .016 .012 -.009 .001 -.003 |
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O2 .0758 -.1181 .1564 .015 .022 .012 .011 -.003 .001 .003 |
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O3 .3277 .0424 .0457 .021 .010 .034 .020 -.007 .008 -.010 |
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O4 -.0136 .1592 .0578 .017 .018 .015 .018 .003 -.003 .003 |
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Ow5 .8618 .0940 .6561 .022 .033 .020 .013 .000 .001 .002 |
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H1 .265 .216 .194 .020 |
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H2 .940 .133 .616 .006 |
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H3 .897 .109 .713 .005 |
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(Sr.89Ba.11)HAsO4.H2O |
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Jimenez A, Prieto M, Salvado M A, Garcia-Granda S |
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American Mineralogist 89 (2004) 601-609 |
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Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O |
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solid-solution in aqueous environments |
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_database_code_amcsd 0003468 |
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7.443 8.477 14.38 90 90 90 Pbca |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sr -.3616 .1820 .0813 .89 .014 .015 .015 .013 .002 -.001 -.002 |
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Ba -.3616 .1820 .0813 .11 .014 .015 .015 .013 .002 -.001 -.002 |
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As .1451 .0539 .1125 .010 .013 .012 .007 .000 .001 .000 |
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O1 .2019 .1587 .2133 .018 .028 .019 .007 -.008 .001 -.004 |
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O2 .0760 -.1172 .1559 .016 .022 .011 .014 -.001 .001 .003 |
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O3 .3270 .0418 .0463 .023 .016 .032 .020 -.009 .007 -.008 |
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O4 -.0124 .1596 .0578 .017 .019 .017 .014 .006 -.004 .001 |
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Ow5 .8616 .0939 .6560 .022 .032 .021 .012 .002 .004 .001 |
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H1 .2720 .2410 .2070 .013 |
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H2 .9630 .1300 .6320 .110 |
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H3 .8710 .0920 .717 .040 |
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BaHAsO4.H2O |
| |
Jimenez A, Prieto M, Salvado M A, Garcia-Granda S |
|
American Mineralogist 89 (2004) 601-609 |
|
Structure and crystallization behavior of the (Ba,Sr)HAsO4.H2O |
|
solid-solution in aqueous environments |
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_database_code_amcsd 0003469 |
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7.7519 8.759 14.668 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba -.3609 .1854 .0822 .010 .010 .011 .008 .001 .000 -.001 |
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As .1513 .0594 .1128 .007 .009 .008 .005 .000 .000 .000 |
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O1 .2140 .1582 .2112 .018 .033 .016 .007 -.006 -.001 -.002 |
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O2 .0906 -.1104 .1539 .013 .018 .009 .012 -.006 -.003 .002 |
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O3 .3166 .0544 .0413 .017 .010 .027 .015 -.004 .007 -.008 |
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O4 -.0094 .1609 .0660 .014 .013 .013 .016 .004 .000 .006 |
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Ow5 .8798 .0951 .6626 .016 .026 .014 .007 -.001 .000 .002 |
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H1 .1687 .2429 .2116 .090 |
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H2 -.5369 .3492 .3728 .090 |
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H3 -.5413 .4220 .2824 .090 |
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Ti(HPO4)2*(H2O) |
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Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Rodriguez J, Fernandez-Diaz M |
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Acta Crystallographica B52 (1996) 896-898 |
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Neutron powder diffraction study of alpha-Ti(HPO4)2*(H2O) and |
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alpha-Hf(HPO4)2*(H2O); H-atom positions |
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_cod_database_code 1006111 |
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_database_code_amcsd 0009897 |
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8.6110 4.9933 16.1507 90 110.206 90 P2_1/c |
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atom x y z |
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Ti1 .7588 .243 .5103 |
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P1 -.0001 .746 .6090 |
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P2 .4680 .236 .6014 |
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O1 .1149 .8320 .5580 |
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O2 -.0657 .4656 .5903 |
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O3 .8548 .9502 .5906 |
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O4 .0962 .7610 .7105 |
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O5 .3223 .4344 .5537 |
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O6 .4220 -.0463 .5648 |
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O7 .6332 .3299 .5875 |
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O8 .5117 .2529 .7033 |
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O9 .2553 .2240 .7617 |
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H1 .4133 .245 .7235 |
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H2 .1440 .943 .7289 |
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H3 .1948 .390 .7548 |
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H4 .3083 .233 .8353 |
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Hf(HPO4)2*(H2O) |
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Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Rodriguez J, Fernandez-Diaz M |
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Acta Crystallographica B52 (1996) 896-898 |
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Neutron powder diffraction study of alpha-Ti(HPO4)2*(H2O) and |
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alpha-Hf(HPO4)2*(H2O); H-atom positions |
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_cod_database_code 1006112 |
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_database_code_amcsd 0009898 |
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8.9955 5.2439 16.224 90 111.234 90 P2_1/c |
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atom x y z |
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Hf1 .7373 .2519 .4853 |
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P1 -.0238 .753 .6095 |
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P2 .4976 .234 .6129 |
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O1 .1231 .813 .5968 |
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O2 -.0830 .472 .5713 |
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O3 .8339 .939 .5610 |
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O4 .0120 .746 .7067 |
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O5 .3639 .447 .5901 |
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O6 .4287 -.017 .5955 |
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O7 .5981 .303 .5571 |
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O8 .6004 .259 .7110 |
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O9 .2370 .222 .7406 |
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H1 -.100 .811 .7167 |
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H2 .659 .076 .7282 |
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H3 .294 .079 .763 |
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H4 .212 .221 .6681 |
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Villamaninite |
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Marcos C, Paniagua A, Moreiras D B, Garcia-Granda S, Diaz M R |
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Acta Crystallographica B52 (1996) 899-904 |
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Villamaninite, a case of noncubic pyrite-type structure |
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Locality: Villamanin, Leon, Spain |
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Sample: 1 |
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Note: anisoU's from ICSD |
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_database_code_amcsd 0009899 |
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5.709 5.707 5.708 90 90.01 90 P2_1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CuM1 .7591 .100 .494 .68 .0078 .0051 .0078 .0106 .0024 .0025 -.0003 |
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NiM1 .7591 .100 .494 .15 .0078 .0051 .0078 .0106 .0024 .0025 -.0003 |
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CoM1 .7591 .100 .494 .06 .0078 .0051 .0078 .0106 .0024 .0025 -.0003 |
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FeM1 .7591 .100 .494 .11 .0078 .0051 .0078 .0106 .0024 .0025 -.0003 |
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CuM2 .2513 .107 -.002 .68 .0090 .0063 .0082 .0125 -.0003 .0008 .0009 |
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NiM2 .2513 .107 -.002 .15 .0090 .0063 .0082 .0125 -.0003 .0008 .0009 |
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CoM2 .2513 .107 -.002 .06 .0090 .0063 .0082 .0125 -.0003 .0008 .0009 |
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FeM2 .2513 .107 -.002 .11 .0090 .0063 .0082 .0125 -.0003 .0008 .0009 |
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S1 .855 .004 .101 .013 .007 .014 .019 .005 -.003 .004 |
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S2 .150 .003 .602 .013 .008 .009 .021 -.003 .007 .003 |
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S3 .647 .212 .894 .006 |
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S4 .357 .211 .395 .008 |
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|
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|
| |
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Villamaninite |
|
Marcos C, Paniagua A, Moreiras D B, Garcia-Granda S, Diaz M R |
|
Acta Crystallographica B52 (1996) 899-904 |
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Villamaninite, a case of noncubic pyrite-type structure |
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Locality: Villamanin, Leon, Spain |
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Sample: 2 |
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Note: anisoU's from ICSD |
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_database_code_amcsd 0009900 |
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5.704 5.703 5.704 90 89.99 90 P2_1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CuM1 .7475 .100 .4975 .53 .0095 .0096 .0098 .0091 .0004 -.0001 .0009 |
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NiM1 .7475 .100 .4975 .27 .0095 .0096 .0098 .0091 .0004 -.0001 .0009 |
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CoM1 .7475 .100 .4975 .13 .0095 .0096 .0098 .0091 .0004 -.0001 .0009 |
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FeM1 .7475 .100 .4975 .07 .0095 .0096 .0098 .0091 .0004 -.0001 .0009 |
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CuM2 .2483 .103 .0019 .53 .0093 .0091 .0094 .0096 -.0002 -.0010 .0002 |
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NiM2 .2483 .103 .0019 .27 .0093 .0091 .0094 .0096 -.0002 -.0010 .0002 |
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CoM2 .2483 .103 .0019 .13 .0093 .0091 .0094 .0096 -.0002 -.0010 .0002 |
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FeM2 .2483 .103 .0019 .07 .0093 .0091 .0094 .0096 -.0002 -.0010 .0002 |
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S1 .853 -.002 .106 .011 .009 .013 .012 .005 -.003 .001 |
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S2 .137 -.007 .606 .010 .005 .013 .012 -.002 .004 -.001 |
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S3 .644 .208 .896 .007 .009 .007 .005 -.001 -.001 .002 |
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S4 .3471 .204 .397 .0059 .007 .005 .006 -.003 .000 .003 |
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|
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H4 O11 P2 Ti2 |
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Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Fernandez-Diaz M, Dooryhee E |
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European Journal of Solid State and Inorganic Chemistry 34 (1997) 1237-1247 |
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Crystal structure, including H-atom positions, of Ti2 O (P O4)2 (H2 O)2 |
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determined from synchrotron X-ray and neutron powder data |
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_cod_database_code 1008806 |
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_database_code_amcsd 0016677 |
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5.1147 8.8258 9.6627 73.323 86.173 86.330 P-1 |
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atom x y z |
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Ti1 .256 .264 .661 |
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Ti2 .944 .123 .202 |
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P1 .782 .335 .431 |
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P2 .739 .177 .885 |
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O1 .049 .299 .494 |
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O2 .299 .494 .617 |
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O3 .478 .244 .831 |
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O4 .566 .246 .544 |
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O5 -.051 .280 .789 |
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O6 .226 .047 .704 |
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O7 .794 .264 .301 |
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O8 .75 .198 .036 |
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O9 .209 -.008 .116 |
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O10 .206 .312 .079 |
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O11 .239 .079 .357 |
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H1 .171 .320 -.027 |
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H2 .400 .297 .078 |
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H3 .603 -.011 .641 |
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H4 .240 .137 .429 |
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H6 Hf O10 P2 |
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Suarez M, Barcina L, Llavona R, Rodriguez J, Salvado M, Pertierra P, Garcia-Granda S |
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Journal of the Chemical Society, Dalton Transactions, Inorganic Chemistry 1998 (1998) 99-102 |
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Synthesis, crystal structure and intercalation behaviour of hafnium |
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phosphate dihydrogenphosphate dihydrate |
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_cod_database_code 1006164 |
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_database_code_amcsd 0014108 |
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5.3499 6.5949 12.3939 90 98.594 90 P2_1 |
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atom x y z |
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Hf1 .8026 .25 .1258 |
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P1 .244 .240 .9395 |
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P2 .370 .187 .3089 |
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O1 .054 .216 .018 |
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O2 .201 .059 .863 |
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O3 .21 .434 .873 |
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O4 .520 .228 .993 |
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O5 .089 .225 .258 |
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O6 .543 .255 .227 |
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O7 .368 .952 .315 |
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O8 .398 .318 .4127 |
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O9 .185 .190 .641 |
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O10 .123 .524 .539 |
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|
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|
| |
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