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buchubkb铁虫 (小有名气)
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[求助]
求一个δ-MnO2的CIF文件，拜托啦
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| 如题，求一个δ-MnO2的CIF文件，拜托大神们啦! |
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gyliu
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*data for ICSD #68918 Coll Code 68918 Rec Date 1992/01/20 Mod Date 1999/06/02 Chem Name Potassium Manganese(IV) Manganese(III) Oxide Hydrate (0.5/1.5/0.5/4/1.4) Structured K.46 Mn1.54 Mn.46 O4 (H2 O)1.6 Sum H3.2 K0.46 Mn2 O5.6 ANX AB4X12 Min Name Birnessite (K-rich) D(calc) 3.55 Title Crystal structure determinations of synthetic sodium, magnesium andpotassium birnessite using TEM and the Rietveld method Author(s) Post, J.E.;Veblen, D.R. Reference American Mineralogist (1990), 75, 477-489 Unit Cell 5.149(2) 2.843(1) 7.176(3) 90. 100.76(3) 90. Vol 103.2 Z 1 Space Group C 1 2/m 1 SG Number 12 Cryst Sys monoclinic Pearson mS11 Wyckoff i2 c a R Value 0.091 Red Cell C 2.843 2.940 7.176 99.406 89.999 118.905 51.6 Trans Red 0.000 -1.000 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Structure related to chalcophanite Electron diffraction (powder) Compound with mineral name: Birnessite (K-rich) The structure has been assigned a PDF number (calculated powder diffraction data): 01-080-1098 The structure has been assigned a PDF number (experimental powder diffraction data): 23-1046 Rietveld profile refinement applied Temperature factors available X-ray diffraction (powder) Position of 3 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Mn 1 +4 2 a 0 0 0 0.77 0 0.5 Mn 2 +3 2 a 0 0 0 0.23 0 0.5 O 1 -2 4 i 0.365(1) 0 0.136(1) 1. 0 1. O 2 -2 4 i 0.723(3) 0 0.522(3) 0.325 0 1.5 K 1 +1 4 i 0.723(3) 0 0.522(3) 0.115 0 1.5 O 3 -2 2 c 0 0 0.5 0.15 0 1.5 Std. Notes Transformation Method: Tidy Std. Cell 5.1490 2.8430 7.1760 90 100.760 90 Std. Vol. 103.2 Std. Z 1 Std. SG C12/M1 Std. Atom Atom # OX SITE x y z SOF Mn 1 +4 2 a 0 0 0 0.77 Mn 2 +3 2 a 0 0 0 0.23 O 1 -2 4 i .36500 0 .13600 1. O 2 -2 4 i .27700 0 .47800 0.325 K 1 +1 4 i .27700 0 .47800 0.115 O 3 -2 2 c 0 0 .5 .150 *end for ICSD #68918 |
2楼2021-05-17 09:57:22
gyliu
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*data for ICSD #81367 Coll Code 81367 Rec Date 1997/11/05 Chem Name Potassium Manganese Oxide Hydrate (0.27/1/2/0.54) Structured K0.27 Mn O2 (H2 O)0.54 Sum H1.08 K0.27 Mn1 O2.54 ANX AB3X8 D(calc) 3.53 Title Hydrothermal synthesis and characterization of Kx Mn O2 . y(H2 O) Author(s) Chen, R.;Zavalii, P.Yu.;Whittingham, M.S. Reference Chemistry of Materials (1,1989- (1996), 8, 1275-1280 Unit Cell 2.8490(8) 2.8490(8) 21.536(7) 90. 90. 120. Vol 151.38 Z 3 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR5 Wyckoff d c a Red Cell RH 2.849 2.849 7.364 78.847 78.847 60 50.461 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Published data has been corrected through correspondence with the author The structure has been assigned a PDF number (calculated powder diffraction data): 01-086-0666 Temperature factors available X-ray diffraction (powder) No R value given in the paper. The coordinates given in the paper contain an error. The values in the database have been corrected. Position of 3 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H ITF(B) Mn 1 +3.73 3 a 0 0 0 1. 0 0.7(9) O 1 -2 6 c 0 0 0.372(3) 1. 0 0.9(9) K 1 +1 9 d 0.5 0 0.5 0.09 0 5.(9) O 2 -2 9 d 0.5 0 0.5 0.18 0 5.(9) Std. Notes Transformation Method: Tidy Std. Cell 2.8490 2.8490 21.5360 90 90 120 Std. Vol. 151.38 Std. Z 3 Std. SG R3-MH Std. Atom Atom # OX SITE x y z SOF Mn 1 +3.73 3 a 0 0 0 1. O 1 -2 6 c 0 0 .37200 1. K 1 +1 9 d .5 0 .5 0.09 O 2 -2 9 d .5 0 .5 0.18 *end for ICSD #81367 |
3楼2021-05-17 09:58:06