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跪求懂.cif的同学老师帮助啊 已有2人参与
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各位哥哥姐姐同学老师，跪求大家来看看这个，急需埃洛石HNTs的.cif文件，找了很久这边有一个之前前辈的回答，我将回答粘贴到下面，原作者说将下面回答粘贴复制到文本改后缀就可以，但我根据人家的回答做出来不对啊，希望懂的人能帮我看看哪有问题啊？？？谢谢大家了，真的急需，麻烦您了啊！！！ *data for ICSD #26716 Coll Code 26716 Rec Date 1980/1/1/星期二 Mod Date 2007/8/1/星期三 Chem Name Dialuminium Disilicon Trioxide Octahydroxide Structured Al2 Si2 O3 (O H)8 Sum H8 Al2 O11 Si2 ANX A2B2X11 Min Name Halloysite D(calc) 2.09 Title Ueber die Struktur von Halloysit und Metahalloysit. Author(s) Mehmel, M. Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1935), 90, 35-43 Unit Cell 5.2 8.92 10.25 90. 100. 90. Vol 468.21 Z 2 Space Group C 1 m 1 SG Number 8 Cryst Sys monoclinic Pearson mS46 Wyckoff b6 a3 Red Cell C 5.162 5.162 10.25 95.017 95.017 119.519 234.107 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments With Si2 O3 (O H)2- and Al2 (O H)6-sheets, wrong structure Compound with mineral name: Halloysite The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1022 The structure has been assigned a PDF number (experimental powder diffraction data): 29-1489 Standard deviation missing in cell constants X-ray diffraction (powder) Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Coordinates are those given in the paper but are obviously wrong. Position of 16 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Al 1 +3 4 b 0.25 0.167 0 1. 0 Si 1 +4 4 b 0.008 0.167 -.444 1. 0 O 1 -2 4 b -.046 -.167 0.118 1. H1 O 2 -2 2 a -.046 0 0.118 1. H1 O 3 -2 4 b -.046 0.333 0.397 1. H1 O 4 -2 4 b -.046 -.167 -.118 1. H1 O 5 -2 2 a -.046 0 -.118 1. H1 O 6 -2 2 a 0.283 0 -.375 1. 0 O 7 -2 4 b 0.033 0.25 -.375 1. 0 Std. Notes Transformation Method: Tidy TRANS Origin .95400 0 .88200 Std. Cell 5.2000 8.9200 10.2500 90 100.000 90 Std. Vol. 468.21 Std. Z 2 Std. SG C1M1 Std. Atom Atom # OX SITE x y z SOF Al 1 +3 4 b .29600 .16700 .11800 1. Si 1 +4 4 b .05400 .16700 .67400 1. O 1 -2 4 b .00000 .16700 .23600 1. O 2 -2 2 a .00000 0 .23600 1. O 3 -2 4 b .00000 .33300 .51500 1. O 4 -2 4 b .00000 .16700 .00000 1. O 5 -2 2 a .00000 0 .00000 1. O 6 -2 2 a .32900 0 .74300 1. O 7 -2 4 b .07900 .25000 .74300 1. *end for ICSD #26716 |
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【答案】应助回帖
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感谢参与，应助指数 +1
牵着阳光的手: 金币+20, ★★★★★最佳答案 2019-08-08 10:26:00
感谢参与，应助指数 +1
牵着阳光的手: 金币+20, ★★★★★最佳答案 2019-08-08 10:26:00
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牵着阳光的手3楼2019-08-07 14:11:20
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我这边还有两个HNTs的卡片，希望懂的大佬前来指点啊 Card Information Names: Aluminum Silicate Hydroxide Halloysite-7A metahalloysite Formula: Al2 Si2 O5 ( O H )4 PDF Number: 29-1487 Quality: star Subfiles: inorganic mineral COR CP EDU FOR Cell and Symmetry Information System: hexagonal Space Group: P (no. 0) a: 5.133 c: 7.16 Z: 1 Instrument Information Radiation: CuKa Wavelength: 1.5418 Filter: Ni Instrument(d): diffractometer Instrument(I): diffractometer I type: unknown Comments and Additional Information Source: Specimen from Indiana, USA. Literature References General: Brindley, G., Penn State Univ., UniversityPark, PA, USA. ICDD Grant-in-Aid (1977) Unit Cell: Bayliss, P. Powder Diffraction 4 19 (1989) Peak Data PeakList h k l d I 0 0 1 7.3000 65 1 0 0 4.4200 100 0 0 2 3.6200 60 1 1 0 2.5600 25 0 0 3 2.3700 1 2 1 0 1.6810 16 3 0 0 1.4830 30 Card Information Names: Aluminum Silicate Hydroxide Hydrate Halloysite-10A hydrated halloysite Formula: Al2 Si2 O5 ( O H )4 !2 H2 O PDF Number: 29-1489 Quality: star Subfiles: inorganic mineral COR CP EDU FOR Cell and Symmetry Information System: hexagonal Space Group: P (no. 0) a: 5.118 c: 10.03 Z: 1 Instrument Information Radiation: CuKa Wavelength: 1.5418 Filter: Ni Instrument(d): diffractometer Instrument(I): diffractometer I type: unknown Comments and Additional Information Source: Specimen from Indiana, USA. Pattern: See ICSD 26716 (PDF 01-074-1022). Literature References General: Brindley, G., Penn State Univ., UniversityPark, PA, USA. ICDD Grant-in-Aid (1977) Unit Cell: Bayliss, P. Powder Diffraction 4 19 (1989) Peak Data PeakList h k l d I 0 0 1 10.000 100 1 0 0 4.3600 70 0 0 3 3.3500 40 1 1 0 2.5400 35 0 0 6 1.6720 14 3 0 0 1.4800 30 2 2 0 1.2810 8， |
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