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Krausite |
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Graeber E J, Morosin B, Rosenzweig A |
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American Mineralogist 50 (1965) 1929-1936 |
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The crystal structure of krausite, KFe(SO4)2.H2O |
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_database_code_amcsd 0000141 |
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7.908 5.152 8.988 90 102.75 90 P2_1/m |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe .0892 1/4 .2277 .005047 .014844 .002576 0 -.000662 0 |
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K .5742 1/4 .2153 .005913 .029480 .005914 0 -.000518 0 |
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S1 .6655 1/4 .6533 .005350 .015042 .003806 0 -.001080 0 |
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S2 .1555 1/4 .8812 .003854 .013186 .002811 0 -.000447 0 |
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O1 .7401 1/4 .5191 .011767 .026231 .004694 0 .000828 0 |
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O2 .4779 1/4 .6242 .006022 .023029 .011516 0 -.004466 0 |
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O3 .7279 .0171 .7494 .009825 .018894 .005960 .007348 .003335 .005015 |
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O4 .0602 1/4 .0057 .008422 .019553 .001926 0 -.001534 0 |
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O5 .3416 1/4 .9363 .005442 .032560 .005400 0 -.002743 0 |
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O6 .1015 .0154 .7848 .008859 .018442 .005465 -.006134 .004204 -.005087 |
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Wat7 .1069 1/4 .4563 .011313 .028199 .003208 0 .000163 0 |
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Al2TiO5 |
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Morosin B, Lynch R |
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Acta Crystallographica B28 (1972) 1040-1046 |
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Structure studies on Al2TiO5 at room temperature and at 600 C |
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_cod_database_code 1000060 |
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_database_code_amcsd 0009433 |
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9.429 9.636 3.591 90 90 90 Bbmm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti1 .1854 .25 0 .333 .0054 .0052 .0036 .0005 0 0 |
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Al1 .1854 .25 0 .667 .0054 .0052 .0036 .0005 0 0 |
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Ti2 .13478 .56150 0 .333 .0038 .0024 .0026 0 0 0 |
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Al2 .13478 .56150 0 .667 .0038 .0024 .0026 0 0 0 |
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O1 .7577 .25 0 .0049 .0049 .0047 0 0 0 |
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O2 .0485 .1167 0 .0039 .0036 .0095 -.0006 0 0 |
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O3 .3125 .0721 0 .0050 .0079 .0038 .0007 0 0 |
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Cu(NH3)4(NO3)2 |
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Morosin B |
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Acta Crystallographica B32 (1976) 1237-1240 |
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The crystal structure of copper(II) tetraammine nitrate |
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_database_code_amcsd 0009553 |
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10.840 23.693 6.902 90 90 90 Pnnm |
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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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Cu1 .01388 .11826 0 .0283 .0283 .0332 .0017 0 0 |
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Cu2 .01574 .36866 0 .0314 .0262 .0371 .0034 0 0 |
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N11 -.0728 .1623 .2124 .0340 .043 .038 -.003 .008 .002 |
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N14 .1001 .0750 .2103 .0038 .041 .045 .004 -.006 .006 |
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N21 -.0385 .4221 .2115 .039 .036 .061 .004 -.008 -.012 |
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N24 .0682 .3148 .2098 .062 .039 .045 .007 .003 .006 |
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N31 .2735 .1984 0 .036 .036 .034 -.006 0 0 |
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N35 .7364 .0527 0 .031 .037 .028 -.010 0 0 |
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N41 .7327 .3007 0 .034 .038 .026 -.003 0 0 |
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N45 .2729 .4515 0 .025 .032 .028 .002 0 0 |
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O32 .1628 .2027 0 .031 .039 .095 -.002 0 0 |
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O33 .3226 .1495 0 .052 .063 .082 .030 0 0 |
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O34 .3439 .2389 0 .082 .061 .0139 -.034 0 0 |
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O36 .8496 .0432 0 .028 .039 .091 -.001 0 0 |
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O37 .6971 .1016 0 .047 .035 .069 .0013 0 0 |
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O38 .6653 .0137 0 .055 .073 .0135 -.020 0 0 |
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O42 .7696 .3497 0 .069 .055 .093 -.009 0 0 |
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O43 .6223 .2914 0 .042 .092 .076 -.027 0 0 |
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O44 .8094 .2621 0 .096 .075 .0131 .057 0 0 |
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O46 .2385 .4029 0 .037 .039 .0940 0 0 0 |
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O47 .1991 .4883 0 .049 .047 .0128 .017 0 0 |
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O48 .3878 .4622 0 .032 .078 .0690 -.027 0 0 |
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H11 0 .1800 .2860 .0633 |
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H12 -.0920 .1400 .2860 .0633 |
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H13 -.1110 .1800 .1430 .0633 |
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H14 .0370 .0630 .2860 .0633 |
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H15 .1300 .1000 .2620 .0633 |
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H16 .1700 .0490 .1430 .0633 |
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H21 .0370 .4360 .2860 .0633 |
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H22 -.0680 .3960 .2860 .0633 |
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H23 -.0810 .4360 .2140 .0633 |
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H24 .0920 .3450 .2860 .0633 |
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H25 .0780 .3020 .1430 .0633 |
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H26 .1040 .3300 .3810 .0633 |
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Rokuhnite |
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Morosin B, Graeber E J |
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Journal of Chemical Physics 42 (1965) 898-901 |
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Crystal structures of manganese(II) and iron(II) chloride dihydrate |
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Locality: synthetic |
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_database_code_amcsd 0012973 |
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7.355 8.548 3.637 90 98.18 90 C2/m |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 0 .009670 .007045 .035455 0 .000496 0 |
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Cl .23866 0 .55844 0 .009604 .009919 .031443 0 .000906 0 |
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O 0 .24273 0 0 .014717 .006887 .062307 0 -.014852 0 |
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H .0964 .326 .099 3.68 |
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MnCl2*2(H2O) |
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Morosin B, Graeber E J |
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Journal of Chemical Physics 42 (1965) 898-901 |
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Crystal structures of manganese(II) and iron(II) chloride dihydrate |
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_database_code_amcsd 0012974 |
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7.409 8.800 3.691 90 98.67 90 C2/m |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn 0 0 0 0 .010462 .006607 .040394 0 .002499 0 |
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Cl .24089 0 .55850 0 .008189 .009539 .037539 0 .002537 0 |
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O 0 .24432 0 0 .016731 .006230 .060282 0 -.010989 0 |
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H .0863 .3031 .098 4.1 |
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CoCl2(H2O)2 |
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Morosin B |
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Journal of Chemical Physics 44 (1966) 252-257 |
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Lattice parameters between 5 and 298 K and crystal structure at 5 K of cobalt |
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chloride dihydrate |
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Sample: at T = 5 K |
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_database_code_amcsd 0012977 |
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7.2069 8.4978 3.5639 90 97.60 90 C2/m |
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atom x y z Biso |
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Co 0 0 0 -.004 |
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Cl .2385 0 .5616 -.08 |
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O 0 .2396 0 .01 |
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H .090 .309 .139 2. |
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CoCl2(H2O)2 |
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Morosin B |
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Journal of Chemical Physics 44 (1966) 252-257 |
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Lattice parameters between 5 and 298 K and crystal structure at 5 K of cobalt |
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chloride dihydrate |
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Sample: at T = 298 K |
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_database_code_amcsd 0012978 |
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7.2789 8.5533 3.5686 90 97.58 90 C2/m |
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atom x y z |
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Co 0 0 0 |
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Cl .2373 0 .5582 |
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O 0 .2378 0 |
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H .06 .30 .16 |
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Cu La2 O4 |
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Chaillout C, Bordet P, Chenavas J, Cheong S, Fisk Z, Marezio M, |
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Morosin B, Schirber J |
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Materials Research Society Symposia Proceedings 169 (1990) 47-52 |
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Structural aspects of the phase separation in La2CuO4.032 |
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_cod_database_code 1008572 |
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_database_code_amcsd 0016463 |
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5.350 13.148 5.398 90 90 90 Cmca |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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La1 0 .36111 .0069 .0055 .0030 .0022 0 0 .0002 |
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Cu1 0 0 0 .0042 .0050 .0001 0 0 0 |
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O1 0 .18307 -.0356 .943 .0077 .0040 .0123 0 0 -.0014 |
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O2 .25 .99303 .75 .993 .0055 .0094 .0023 0 .0007 0 |
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O3 .030 .182 .100 .024 |
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O4 .25 .243 .25 .016 |
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Cu La2 O4.024 |
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Chaillout C, Bordet P, Chenavas J, Cheong S, Fisk Z, Marezio M, |
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Morosin B, Schirber J |
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Materials Research Society Symposia Proceedings 169 (1990) 47-52 |
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Structural aspects of the phase separation in La2CuO4.032 |
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_cod_database_code 1008573 |
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_database_code_amcsd 0016464 |
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5.350 13.148 5.398 90 90 90 Fmmm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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La1 0 .36109 0 .0076 .0029 .0019 0 0 0 |
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Cu1 0 0 0 .005 .0050 .001 0 0 0 |
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O1 0 .1813 0 .80 .012 .001 .059 0 0 0 |
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O2 .25 0 .75 .996 .008 .0191 .00001 0 -.0007 0 |
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O3 -.01 .191 .046 .05 |
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O4 .25 .25 .75 .016 |
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