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lzhbly1988木虫 (正式写手)
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[求助]
Muscovite-1M KAl2Si3AlO10 ( OH )2 的cif
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Crystal system: Monoclinic Space group: C2/m a : 5.2080 b : 8.9950 c: 10.2750 Alpha (°): 90.0000 Beta (°): 101.6000 Gamma (°) :90.0000 |
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daxu
铁杆木虫 (正式写手)
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【答案】应助回帖
感谢参与，应助指数 +1
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*data for ICSD #4367 Coll Code 4367 Rec Date 1986/08/08 Mod Date 2006/10/01 Chem Name Potassium Aluminium Magnesium phyllo-alumosilicate Hydroxide * Structured K Al (Mg0.2 Al0.8) (Al.42 Si3.58) O10 (O H)2 Sum H2 Al2.22 K1 Mg0.2 O12 Si3.58 ANX AB2C4X12 Min Name Muscovite 1M, magnesian D(calc) 2.88 Title Crystal structure refinement for 1M dioctahedral mica Author(s) Sidorenko, O.V.;Zvyagin, B.B.;Soboleva, S.V. Reference Kristallografiya (1975), 20(\N), 543-549 Soviet Physics, Crystallography (= Kristallografiya) (1975), 20(\N), 332-335 Unit Cell 5.186 8.952 10.12 90. 101.83 90. Vol 459.84 Z 2 Space Group C 1 2 1 SG Number 5 Cryst Sys monoclinic Pearson mS42 Wyckoff c8 b a2 R Value .109 Red Cell C 5.172 5.172 10.12 95.898 95.898 119.831 229.921 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Mean T-O: 1.614, 1.634 Electron diffraction (single crystal) Compound with mineral name: Muscovite 1M, magnesian The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-1868 The structure has been assigned a PDF number (experimental powder diffraction data): 21-993 Deviation of the charge sum from zero tolerable. Unusual difference between calculated and measured density At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Position of 4 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Al 1 +3 2 a 0 0.6756(11) 0 1. 0 0.62 Al 2 +3 2 a 0 0.3378(11) 0 0.8 0 0.67 Mg 1 +2 2 a 0 0.3378(11) 0 0.2 0 0.67 Al 3 +3 4 c 0.4188(18) 0.6719(11) 0.2697(9) 0.04 0 0.12 Si 1 +4 4 c 0.4188(18) 0.6719(11) 0.2697(9) 0.96 0 0.12 Al 4 +3 4 c 0.4207(18) 0.3290(11) 0.2690(9) 0.17 0 0.17 Si 2 +4 4 c 0.4207(18) 0.3290(11) 0.2690(9) 0.83 0 0.17 K 1 +1 2 b 0.5 0.0008(8) 0.5 1. 0 0.26 O 1 -2 4 c 0.4061(30) 0.0141(17) 0.1048(15) 1. H1 0.35 O 2 -2 4 c 0.3476(30) 0.6969(17) 0.1070(15) 1. 0 0.37 O 3 -2 4 c 0.3485(30) 0.3156(17) 0.1082(15) 1. 0 0.29 O 4 -2 4 c 0.4841(30) 0.5003(17) 0.3161(15) 1. 0 0.38 O 5 -2 4 c 0.180(3) 0.7302(17) 0.3308(15) 1. 0 0.68 O 6 -2 4 c 0.1634(30) 0.2784(17) 0.3383(15) 1. 0 0.32 *end for ICSD #4367 |
2楼2013-01-03 16:10:21
daxu
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*data for ICSD #63123 Coll Code 63123 Rec Date 1989/06/19 Mod Date 2006/10/01 Chem Name Potassium Sodium Calcium Aluminium Iron Magnesium Alumosilicate Hydroxide * Structured (K0.80 Na0.02 Ca0.01) (Al1.66 Fe0.06 Fe0.02 Mg0.28) (Si3.41 Al0.59) O10 (O H)2 Sum H2 Al2.25 Ca0.01 Fe0.08 K0.8 Mg0.28 Na0.02 O12 Si3.41 ANX AB2C4X12 Min Name Muscovite 1M, magnesian D(calc) 2.8 Title Calculation of intensity distribution in the case of oblique texture electron diffusion Author(s) Plancon, A.;Tsipurski, S.I.;Drits, V.A. Reference Journal of Applied Crystallography (1985), 18, 191-196 Unit Cell 5.199 9.005 10.164 90. 101.3 90. Vol 466.62 Z 2 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS42 Wyckoff j3 i2 g d R Value .042 Red Cell C 5.199 5.199 10.164 84.377 78.699 60.000 233.312 Trans Red -1.000 0.000 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000 Comments Mean T-O: 1.627 AE: K: O12; (Si, Al): O4; Al2: O6; O1: Al2 H; O2: (Si, Al) Al2; O3,4; (Si, Al)2 K2 Electron diffraction (single crystal) Compound with mineral name: Muscovite 1M, magnesian The structure has been assigned a PDF number (calculated powder diffraction data): 01-078-1928 The structure has been assigned a PDF number (experimental powder diffraction data): 21-993 Structure type prototype : Muscovite 1M Structure type : Muscovite 1M At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H K 1 +1 2 d 0.5 0 0.5 0.8 0 Na 1 +1 2 d 0.5 0 0.5 0.02 0 Ca 1 +2 2 d 0.5 0 0.5 0.01 0 Si 1 +4 8 j 0.41719(61) 0.67072(57) 0.26981(43) 0.853 0 Al 1 +3 8 j 0.41719(61) 0.67072(57) 0.26981(43) 0.147 0 Al 2 +3 4 g 0 0.66689(52) 0 0.83 0 Fe 1 +3 4 g 0 0.66689(52) 0 0.03 0 Fe 2 +2 4 g 0 0.66689(52) 0 0.01 0 Mg 1 +2 4 g 0 0.66689(52) 0 0.14 0 O 1 -2 4 i 0.41891(84) 0 0.10528(82) 1. 0 O 2 -2 8 j 0.34809(94) 0.69131(72) 0.10971(63) 1. 0 O 3 -2 4 i 0.48142(87) 0.5 0.31989(65) 1. 0 O 4 -2 8 j 0.17221(92) 0.72790(71) 0.33460(65) 1. 0 H 1 +1 4 i 0.212 0 0.141 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 K1 K1+ 0.0541 0.0528 0.0514 0 0.0036 0 Na1 Na1+ 0.0541 0.0528 0.0514 0 0.0036 0 Ca1 Ca2+ 0.0541 0.0528 0.0514 0 0.0036 0 Si1 Si4+ 0.0516 0.0487 0.0495 0.0009 0.0154 0.0067 Al1 Al3+ 0.0516 0.0487 0.0495 0.0009 0.0154 0.0067 Al2 Al3+ 0.0544 0.0571 0.0492 0 0.0095 0 Fe1 Fe3+ 0.0544 0.0571 0.0492 0 0.0095 0 Fe2 Fe2+ 0.0544 0.0571 0.0492 0 0.0095 0 Mg1 Mg2+ 0.0544 0.0571 0.0492 0 0.0095 0 O1 O2- 0.0846 0.0255 0.0368 0 0.0103 0 O2 O2- 0.0644 0.0501 0.0464 0.0019 0.0098 -.0083 O3 O2- 0.0587 0.0391 0.0528 0 0.0124 0 O4 O2- 0.051 0.06 0.0458 -.003 0.0077 0.0026 *end for ICSD #63123 |
3楼2013-01-03 16:11:13
daxu
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*data for ICSD #81611 Coll Code 81611 Rec Date 1997/11/10 Mod Date 2007/08/01 Chem Name Potassium Aluminium Phyllo-borotrisilicate Hydroxide (0.8/1.64/1/2) Structured K0.8 Al1.64 (B Si3 O10) (O H)2 Sum H2 Al1.64 B1 K0.8 O12 Si3 ANX A2B3C8X24 Min Name Boromuscovite 1M D(calc) 2.73 Title Crystal structure refinement of boromuscovite polytypes using a coupled Rietveld - static-structure energy minimization method Author(s) Liang, J.-J.;Hawthorne, F.C.;Novak, M.;Cerny, P.;Ottolini, L. Reference Canadian Mineralogist (1995), 33, 859-865 Unit Cell 5.102(4) 8.788(7) 10.076(7) 90. 101.23(3) 90. Vol 443.12 Z 2 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS41 Wyckoff j3 i2 g d R Value .138 Red Cell C 5.080 5.080 10.076 95.611 95.611 119.724 221.561 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Minor phase (17%) in mixture with 2M1-form, R(Bragg)=0.038, cf. 81610 X-ray diffraction (powder) Compound with mineral name: Boromuscovite 1M The structure has been assigned a PDF number (calculated powder diffraction data): 01-086-0904 The structure has been assigned a PDF number (experimental powder diffraction data): 46-1383 Polytype structure 1M Rietveld profile refinement applied Structure type : Muscovite 1M Deviation of the charge sum from zero tolerable. Unusual difference between calculated and measured density At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Position of 4 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Al 1 +3 4 g 0 0.666(8) 0 0.82(10) 0 0.62 Si 1 +4 8 j 0.437(11) 0.674(5) 0.272(5) 0.75(13) 0 0.12 B 1 +3 8 j 0.437(11) 0.674(5) 0.272(5) 0.25(13) 0 0.12 K 1 +1 2 d 0.5 0 0.5 0.8 0 0.26 O 1 -2 4 i 0.433(16) 0 0.100(8) 1. H1 0.35 O 2 -2 8 j 0.347(12) 0.715(6) 0.116(8) 1. 0 0.37 O 3 -2 8 j 0.192(14) 0.726(7) 0.33(8) 1. 0 0.68 O 4 -2 4 i 0.520(17) 0.5 0.287(9) 1. 0 0.38 *end for ICSD #81611 |
4楼2013-01-03 16:11:39