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我姓夏新虫 (初入文坛)
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求助氢氧化镁的CIF文件已有1人参与
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求助氢氧化镁晶体结构所需的cif文件 发自小木虫Android客户端 |
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*data for ICSD #169543 Coll Code 169543 Rec Date 2011/08/01 Chem Name Magnesium Carbonate Trihydrate Structured Mg (C O3) (H2 O)3 Sum C1 H6 Mg1 O6 ANX ABX6 Min Name Nesquehonite D(calc) 1.83 Title The thermal behaviour and structural stability of nesquehonite, Mg C O3 * 3(H2 O), evaluated by in situ laboratory parallel-beam X-ray powder diffraction: new constraints on C O2 sequestration within minerals Author(s) Ballirano, P.;De Vito, C.;Ferrini, V.;Mignardi, S. Reference Journal of hazardous materials (2010), 178, 522-528 Unit Cell 7.7010(2) 5.3560(2) 12.200(2) 90. 90.050(5) 90. Vol 503.21 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP56 Wyckoff e8 R Value 0.041 Red Cell P 5.356 7.701 12.2 90.05 90 90 503.208 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Compound with mineral name: Nesquehonite Rietveld profile refinement applied Temperature in Kelvin: 368 Temperature factors available Structure type : MgCO3(H2O)3 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(U) Mg 1 +2 4 e 0.2537(6) 0.0948(3) 0.15047(11) 1. 0 0.0207(3) C 1 +4 4 e 0.2529(15) 0.1419(5) 0.4073(2) 1. 0 0.0311(15) O 1 -2 4 e 0.5219(3) 0.0874(6) 0.1501(3) 1. H 0.0396(5) O 2 -2 4 e 0.9823(3) 0.1126(6) 0.1508(3) 1. H 0.0396(5) O 3 -2 4 e 0.2729(6) 0.4141(4) 0.06367(16) 1. 0 0.0188(3) O 4 -2 4 e 0.2464(9) 0.2114(4) 0.30589(16) 1. 0 0.0188(3) O 5 -2 4 e 0.2576(9) 0.8209(3) 0.02129(16) 1. 0 0.0188(3) O 6 -2 4 e 0.2665(6) 0.3548(5) 0.84058(18) 1. H 0.0480(9) Std. Notes Transformation Method: Tidy REMARK Transformed from setting P 1 21/n 1.--> P 21/c TRANS -a,-b,a+c origin 1/2 1/2 1/2 Std. Cell 7.7010 5.3560 14.4216 90 122.226 90 Std. Vol. 503.21 Std. Z 4 Std. SG P121/C1 Std. Atom Atom # OX SITE x y z SOF Mg 1 +2 4 e .39677 .09480 .15047 1. C 1 +4 4 e .34560 .64190 .09270 1. O 1 -2 4 e .12820 .08740 .15010 1. O 2 -2 4 e .66850 .11260 .15080 1. O 3 -2 4 e .29077 .41410 .06367 1. O 4 -2 4 e .55949 .21140 .30589 1. O 5 -2 4 e .26369 .82090 .02129 1. O 6 -2 4 e .07408 .14520 .34058 1. *end for ICSD #169543 |
2楼2021-06-24 07:48:51
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3楼2021-06-24 07:49:57