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Monohydrocalcite |
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Swainson I P |
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American Mineralogist 93 (2008) 1014-1018 |
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The structure of monohydrocalcite and the phase composition of the |
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beachrock deposits of Lake Butler and Lake Fellmongery, South Australia |
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Locality: Lakes Butler and Fellmongery, Robe, South Australia |
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_database_code_amcsd 0004611 |
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10.5547 10.5547 7.5644 90 90 120 P3_1 |
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atom x y z Uiso |
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Ca1 .1811 .0958 .33333 .0113 |
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Ca2 .8506 .4257 .3402 .0113 |
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Ca3 .5174 .7551 .3571 .0113 |
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C1 .1003 .1835 .969 .0097 |
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C2 .7463 .5162 .0491 .0097 |
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C3 .4177 .8485 .0608 .0097 |
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O1 .202 .245 .086 .0123 |
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O2 .068 .0573 .905 .0123 |
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O3 .031 .2485 .915 .0123 |
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O4 .8848 .589 .083 .0123 |
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O5 .6639 .3924 .127 .0123 |
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O6 .690 .567 -.063 .0123 |
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O7 .5586 .917 .076 .0123 |
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O8 .3386 .7306 .151 .0123 |
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O9 .3560 .8980 .956 .0123 |
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Ow1 .401 .195 .841 .0092 |
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Ow2 .069 .542 .849 .0103 |
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Ow3 .730 .858 .837 .0103 |
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H1 .350 .225 .922 .032 |
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H2 .327 .130 .760 .032 |
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H3 .004 .464 .771 .032 |
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H4 .009 .578 .899 .032 |
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H5 .663 .793 .750 .032 |
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H6 .672 .885 .909 .032 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Monohydrocalcite |
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Effenberger E |
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Monatshefte fur Chemie 112 (1981) 899-909 |
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Kristallstruktur und infrarot-absorptionsspektrum von synthetischem |
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monohydrocalcit, CaCO3*H2O |
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Substructure |
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_database_code_amcsd 0014665 |
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6.0931 6.0931 7.5446 90 90 120 P3_121 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .2769 0 1/3 1.23 .0122 .0090 .0083 .0090 -.0001 -.0002 |
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C .7188 -.0261 .3636 .5 1.13 |
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O1 .4560 .2744 .0696 1.60 .010 .012 .010 .006 .002 .002 |
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O2 .0691 -.0504 .7856 .5 1.96 .006 .028 .010 .009 -.004 -.008 |
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Ow .6027 0 5/6 1.76 .021 .013 .010 .013 .004 .008 |
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H .552 .095 .916 |
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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 (permalink) |
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Monohydrocalcite |
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Effenberger E |
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Monatshefte fur Chemie 112 (1981) 899-909 |
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Kristallstruktur und infrarot-absorptionsspektrum von synthetischem |
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monohydrocalcit, CaCO3*H2O |
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Superstructure |
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_database_code_amcsd 0014666 |
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10.5536 10.5536 7.5446 90 90 120 P3_1 |
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atom x y z Biso |
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Cal .1853 .0879 1/3 1.4 |
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Ca2 .8413 .4235 .3271 1.2 |
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Ca3 .5259 .7641 .3398 0.3 |
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C1 .092 .179 .965 1.6 |
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C2 .750 .516 .038 0.9 |
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C3 .429 .836 .973 2.0 |
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O11 .206 .240 .064 1.6 |
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O12 .020 .245 .936 1.6 |
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O13 .885 .587 .088 0.9 |
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O14 .701 .579 .936 0.9 |
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O15 .547 .899 .066 2.0 |
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O16 .370 .912 .927 2.0 |
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O21 .060 .062 .879 1.6 |
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O22 .660 .400 .123 0.9 |
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O23 .401 .723 .879 2.0 |
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Wat1 .392 .191 .835 0.6 |
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Wat2 .066 .541 .824 1.6 |
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Wat3 .748 .877 .849 1.3 |
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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 (permalink) |
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