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Birchite |
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Elliot P, Brugger J, Pring A, Cole M L, Willis A C, Kolitsch U |
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American Mineralogist 93 (2008) 910-917 |
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Birchite, a new mineral from Broken Hill, New South Wales, Australia: |
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Description and structure refinement |
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Locality: Block 14 Opencut, Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0004585 |
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10.4768 20.8938 6.1640 90 90 90 Pnma |
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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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Cd .90709 .60270 .54392 .0237 .0252 .0243 .0216 -.0024 .0028 -.0007 |
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Cu .10856 .56327 .12074 .0192 .0231 .0232 .0113 -.0005 -.0001 .0042 |
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P .1735 .54334 .6333 .0163 .0201 .0177 .0111 -.0012 .0002 .0014 |
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S .9468 .75 .7596 .0239 .027 .0210 .024 0 .0003 0 |
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O1 .9880 .75 .9852 .034 .029 .044 .028 0 -.017 0 |
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O2 .8066 .75 .7490 .024 .029 .026 .017 0 -.004 0 |
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O3 .9999 .6926 .6491 .038 .031 .033 .052 -.015 .010 .002 |
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O4 .2888 .5865 .6574 .0202 .022 .019 .020 -.008 .001 -.004 |
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O5 .0764 .5489 .8175 .0196 .016 .032 .010 -.008 .002 .004 |
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O6 .2181 .4729 .6099 .0191 .022 .018 .017 -.003 .000 .008 |
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O7 .0925 .5617 .4298 .0192 .022 .027 .009 .003 -.004 .004 |
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Wat1 .9503 .6211 .1418 .0218 .031 .019 .015 -.003 -.004 .004 |
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Wat2 .2212 .6593 .0593 .0211 .017 .020 .026 .007 -.001 .001 |
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Wat3 .6947 .75 .1385 .030 .028 .040 .023 0 .001 0 |
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C12H28N(RuCl4(C7H5N)2) |
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Duff C M, Heath G A, Willis A C |
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Acta Crystallographica C46 (1990) 2320-2324 |
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Structural characterization of the RuIII benzonitrile complexes |
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(Bu4N)[RuCl4(C6H5CN)2] and [RuCl3(C6H5CN)3] |
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_database_code_amcsd 0010228 |
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15.627 13.936 17.319 90 113.66 90 P2_1/c |
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atom x y z occ Uiso |
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Cl11 .04464 -.03272 -.11207 .0481 |
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Cl12 -.05185 .15241 -.05751 .0674 |
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N1 .1283 .0562 .0655 .0686 |
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C11 .1995 .0892 .0978 .057 |
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C12 .2914 .1320 .1353 .054 |
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C13 .3102 .2151 .1024 .049 |
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C14 .3981 .2532 .1348 .071 |
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C15 .4678 .2076 .1987 .086 |
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C16 .4501 .1256 .2331 .087 |
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C17 .3617 .0866 .2022 .075 |
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Ru2 .5 0 .5 .055 |
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C121 .38245 -.01149 .55205 .0386 |
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C122 .59540 .07709 .62638 .0536 |
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N2 .4521 .1297 .4525 .0537 |
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C21 .4285 .2054 .4299 .047 |
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C22A .4078 .3033 .4065 .614 .050 |
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C23A .4322 .3743 .4664 .614 .054 |
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C24A .4169 .4687 .4423 .614 .091 |
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C25A .3772 .4922 .3583 .614 .113 |
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C26A .3528 .4212 .2984 .614 .100 |
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C27A .3681 .3268 .3225 .614 .098 |
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C22B .3948 .3021 .3955 .386 .068 |
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C23B .3449 .3549 .4300 .386 .054 |
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C24B .3154 .4457 .4008 .386 .091 |
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C25B .3359 .4837 .3371 .386 .113 |
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C26B .3858 .4309 .3026 .386 .100 |
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C27B .4153 .3401 .3318 .386 .098 |
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N3 .8658 .1797 .6529 .068 |
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C31 .8608 .0830 .6925 .045 |
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C32 .8528 -.0035 .6386 .055 |
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C33 .8340 -.0935 .6800 .065 |
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C34 .8234 -.1800 .6258 .090 |
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C41 .7727 .1964 .5795 .105 |
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C42 .7616 .2913 .5346 .046 |
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C43 .6635 .2984 .4659 .053 |
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C44 .6539 .3803 .4063 .065 |
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C51 .8861 .2575 .7192 .094 |
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C52 .8107 .2752 .7514 .052 |
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C53 .8385 .3591 .8127 .058 |
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C54 .7722 .3721 .8561 .071 |
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C61 .9419 .1815 .6195 .096 |
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C62 .0386 .1537 .6808 .056 |
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C63 .1084 .1671 .6418 .075 |
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C64 .0930 .1102 .5670 .087 |
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View JMOL 3-D Structure
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RuCl3(C6H5CN)3.0.5(C6H5CN) |
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Duff C M, Heath G A, Willis A C |
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Acta Crystallographica C46 (1990) 2320-2324 |
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Structural characterization of the RuIII benzonitrile complexes |
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(Bu4N)[RuCl4(C6H5CN)2] and [RuCl3(C6H5CN)3] |
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_database_code_amcsd 0010229 |
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9.981 10.895 11.563 80.86 87.60 88.64 P-1 |
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atom x y z occ Uiso |
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Ru .18013 .34532 .16346 .0454 |
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Cl1 -.0326 .2984 .1112 .065 |
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Cl2 .1284 .2727 .3570 .075 |
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Cl3 .3967 .3978 .2015 .078 |
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N1 .1157 .5148 .1916 .050 |
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C1 .082 .610 .2109 .052 |
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C11 .049 .7302 .244 .047 |
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C12 .054 .747 .357 .08 |
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C13 .031 .868 .381 .09 |
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C14 -.001 .963 .293 .08 |
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C15 -.014 .943 .182 .07 |
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C16 .013 .826 .1540 .056 |
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N2 .2241 .4039 -.0120 .057 |
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C2 .244 .428 -.109 .063 |
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C21 .269 .448 -.235 .06 |
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C22 .274 .568 -.296 .09 |
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C23 .295 .582 -.414 .12 |
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C24 .316 .484 -.470 .12 |
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C25 .314 .368 -.411 .12 |
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C26 .291 .349 -.290 .09 |
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N3 .2483 .1761 .1385 .060 |
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C3 .285 .0821 .1231 .058 |
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C31 .331 -.042 .105 .058 |
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C32 .337 -.066 -.007 .08 |
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C33 .377 -.185 -.027 .09 |
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C34 .406 -.274 .065 .11 |
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C35 .398 -.249 -.175 .10 |
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C36 .364 -.130 .199 .08 |
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C91 .4698 -.0156 .5347 .5 .11 |
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C92 .441 .0818 .4445 .5 .11 |
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C93 .542 .130 .3637 .5 .14 |
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C94 .672 .080 .373 .5 .16 |
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C95 .7017 -.017 .463 .5 .16 |
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C96 .600 -.065 .544 .5 .10 |
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N9 .284 -.104 .683 .5 .31 |
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C9 .365 -.065 .618 .5 .22 |
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Baylissite |
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Bucat R B, Patrick J M, White A H, Willis A C |
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Australian Journal of Chemistry 30 (1977) 1379-1382 |
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Crystal structure of baylissite, K2Mg(CO3)2,4H2O |
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_database_code_amcsd 0012056 |
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11.404 6.228 6.826 90 99.66 90 P2_1/n |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .18426 .1441 .4149 .0282 .0227 .0229 -.0002 .0084 .0004 |
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Mg .5 0 .5 .0160 .0165 .0163 .0008 .0036 .0023 |
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C .1762 .1494 .9210 .0179 .0176 .0177 -.0023 .0058 .0017 |
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O1 .1464 .3032 1.0272 .0203 .0189 .0216 .0047 .0037 -.0049 |
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O2 .2780 .0585 .9674 .0186 .0228 .0272 .0056 .0056 -.0006 |
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O3 .1032 .0846 .7657 .0265 .0229 .0200 .0012 .0041 -.0045 |
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Wat1 .4428 .1658 .7359 .0350 .0207 .0332 .0008 .0194 .0008 |
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Wat2 .4068 .2156 .2956 .0189 .0229 .0252 -.0011 .0026 .0037 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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Nickeline |
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Thompson J G, Rae A D, Withers R L, Welberry T R, Willis A C |
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Journal of Physics C: Solid State Physics 21 (1988) 4007-4015 |
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The crystal structure of nickel arsenide |
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Locality: synthetic |
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Note: room temperature, solution 1 |
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_database_code_amcsd 0013179 |
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10.8568 6.2682 5.0340 90 90 90 Cmc2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni1 0 .0029 -.0011 .0101 .0101 .0046 0 0 0 |
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Ni2 .3333 -.0070 .0006 .0101 .0101 .0046 0 0 0 |
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As1 0 .3333 .7419 .0059 .0059 .0103 0 0 0 |
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As2 .3333 .3333 .7541 .0059 .0059 .0103 0 0 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Nickeline |
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Thompson J G, Rae A D, Withers R L, Welberry T R, Willis A C |
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Journal of Physics C: Solid State Physics 21 (1988) 4007-4015 |
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The crystal structure of nickel arsenide |
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Locality: synthetic |
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Note: room temperature, solution 2 |
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_database_code_amcsd 0013180 |
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10.8568 6.2682 5.0340 90 90 90 Cmc2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni1 0 .0104 -.0005 .0101 .0101 .0046 0 0 0 |
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Ni2 .3333 .0004 .0003 .0101 .0101 .0046 0 0 0 |
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As1 0 .3333 .7419 .0059 .0059 .0103 0 0 0 |
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As2 .3333 .3333 .7540 .0059 .0059 .0103 0 0 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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