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求助JCPDS 80-1098的cif文件

作者 一切随缘-7: 来源: 小木虫 350 7 举报帖子

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求助δ-MnO2的cif文件，JCPDS No. 80-1098，ICSD Number: 068918 。主要是要有晶格常数和原子坐标，用来建模。返回小木虫查看更多

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牛@仔

空间群是啥?
一切随缘-7

引用回帖:
2楼: Originally posted by 牛@仔 at 2019-05-15 10:34:52
空间群是啥?

Cell and Symmetry Information
System: monoclinic Space Group: C2/m (no. 12)
a: 5.14900 b: 2.84300 c: 7.17600

您好，网上有PDF卡片信息，但没有原子坐标，最好给出cif文件。http://muchong.com/html/201504/8861360.html
牛@仔

引用回帖:
3楼: Originally posted by 一切随缘-7 at 2019-05-15 10:45:09
Cell and Symmetry Information
System:       monoclinic       Space Group:       C2/m    (no.  12)
a:       5.14900       b:       2.84300       c:       7.17600

您好，网上有PDF卡片信息 ...

抱歉查无此项

如果能在文献中找到原子坐标  可以自己写

2.JPG

1.JPG
zhensouh

PDF#80-1098: QM=Calculated(C); d=Calculated; I=Calculated
Birnessite, syn
K.46 Mn1.54 Mn.46 O4 ( H2 O )1.4
Radiation=CuKa1 Lambda=1.54060 Filter=
Calibration= 2T=12.546-88.750 I/Ic(RIR)=6.30
Ref: Calculated from ICSD using POWD-12++ (1997)

Monoclinic - Profile Analysis,  C2/m (12) Z=1 mp=
CELL: 5.149 x 2.843 x 7.176 <90.0 x 100.76 x 90.0> P.S=mC10.66 (?)
Density(c)=3.492 Density(m)=3.36A Mwt=217.08 Vol=103.20 F(30)=637.8(.0015,32/0)
Ref: Post, J.E., Veblen, D.R.
Am. Mineral., v75 p477 (1990)
Strong Lines: 7.05/X 3.53/2 2.12/1 2.41/1 2.25/1 1.79/1 2.53/1 2.48/1 1.89/1 1.45/1
FIZ=068918: ATOM    H    1 +1.
   2.80 Atoms not located in unit cell.
Rietveld profile refinement applied ITF (K-bearing).
Crystal structure determinations of synthetic sodium, magnesium andpotassium birnessite using TEM and the Rietveld method
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
12.546 7.0498 100.0 ( 0 0 1) 6.273 0.0709 0.8913
25.245 3.5249 24.4 ( 0 0 2) 12.622 0.1418 1.7825
35.366 2.5359 3.0 (-2 0 1) 17.683 0.1972 2.4777
35.462 2.5292 4.2 ( 2 0 0) 17.731 0.1977 2.4842
36.215 2.4784 3.9 ( 1 1 0) 18.107 0.2017 2.5352
37.311 2.4081 10.8 (-1 1 1) 18.655 0.2076 2.6092
38.269 2.3499 0.2 ( 0 0 3) 19.135 0.2128 2.6738
39.601 2.2739 1.2 ( 1 1 1) 19.800 0.2199 2.7631
39.763 2.2650 0.8 (-2 0 2) 19.882 0.2208 2.7740
40.024 2.2508 9.1 ( 2 0 1) 20.012 0.2221 2.7915
42.595 2.1207 11.4 (-1 1 2) 21.298 0.2358 2.9627
46.650 1.9454 2.3 ( 1 1 2) 23.325 0.2570 3.2297
47.611 1.9084 1.7 (-2 0 3) 23.806 0.2620 3.2925
47.987 1.8943 3.3 ( 2 0 2) 23.994 0.2640 3.3169
51.009 1.7889 7.8 (-1 1 3) 25.505 0.2795 3.5123
51.831 1.7625 0.9 ( 0 0 4) 25.916 0.2837 3.5650
56.314 1.6323 1.9 ( 1 1 3) 28.157 0.3063 3.8492
57.868 1.5921 1.1 (-2 0 4) 28.934 0.3140 3.9464
58.328 1.5807 2.2 ( 2 0 3) 29.164 0.3163 3.9750
61.674 1.5027 1.7 (-1 1 4) 30.837 0.3327 4.1813
63.308 1.4678 2.1 (-3 1 1) 31.654 0.3406 4.2807
64.163 1.4503 3.1 ( 3 1 0) 32.082 0.3448 4.3324
65.490 1.4241 2.5 (-3 1 2) 32.745 0.3511 4.4122
65.623 1.4215 2.5 ( 0 2 0) 32.812 0.3517 4.4201
66.228 1.4100 0.2 ( 0 0 5) 33.114 0.3546 4.4563
67.116 1.3935 1.1 ( 0 2 1) 33.558 0.3588 4.5091
67.971 1.3780 3.0 ( 3 1 1) 33.985 0.3628 4.5596
67.971 1.3780 3.0 ( 1 1 4) 33.985 0.3628 4.5596
70.011 1.3427 1.0 (-2 0 5) 35.006 0.3724 4.6793
70.565 1.3336 0.5 (-3 1 3) 35.282 0.3749 4.7116
70.565 1.3336 0.5 ( 2 0 4) 35.282 0.3749 4.7116
71.504 1.3183 1.2 ( 0 2 2) 35.752 0.3793 4.7660
73.512 1.2872 0.1 (-4 0 1) 36.756 0.3884 4.8812
74.215 1.2767 0.7 (-1 1 5) 37.108 0.3916 4.9212
74.589 1.2713 0.5 ( 3 1 2) 37.294 0.3933 4.9424
74.818 1.2680 0.9 (-4 0 2) 37.409 0.3943 4.9554
75.049 1.2646 0.6 ( 4 0 0) 37.524 0.3954 4.9684
76.808 1.2400 0.6 ( 2 2 0) 38.404 0.4032 5.0672
76.808 1.2400 0.6 (-2 2 1) 38.404 0.4032 5.0672
78.294 1.2201 0.4 (-3 1 4) 39.147 0.4098 5.1496
78.589 1.2163 0.3 ( 0 2 3) 39.295 0.4111 5.1659
78.918 1.2120 0.5 (-4 0 3) 39.459 0.4125 5.1840
79.373 1.2062 0.1 ( 4 0 1) 39.686 0.4145 5.2089
79.547 1.2040 0.2 (-2 2 2) 39.774 0.4153 5.2185
79.717 1.2019 1.2 ( 2 2 1) 39.859 0.4160 5.2278
81.502 1.1800 0.8 ( 1 1 5) 40.751 0.4237 5.3247
81.926 1.1750 0.5 ( 0 0 6) 40.963 0.4255 5.3475
83.737 1.1541 0.1 ( 3 1 3) 41.869 0.4332 5.4442
84.028 1.1509 0.4 (-2 0 6) 42.014 0.4345 5.4596
84.644 1.1440 0.2 ( 2 0 5) 42.322 0.4370 5.4921
85.015 1.1400 0.4 (-2 2 3) 42.507 0.4386 5.5116
85.295 1.1370 0.8 ( 2 2 2) 42.647 0.4398 5.5263
85.712 1.1325 0.5 (-4 0 4) 42.856 0.4415 5.5481
86.383 1.1254 0.3 ( 4 0 2) 43.191 0.4443 5.5830
88.240 1.1065 0.3 ( 0 2 4) 44.120 0.4519 5.6786
88.552 1.1034 0.2 (-3 1 5) 44.276 0.4532 5.6945
88.750 1.1014 0.1 (-1 1 6) 44.375 0.4540 5.7046，
小阳哥1991

楼主有没有找到JCPDS 80-1098的cif文件啊？如果有请分享一下给我啊
sami512

引用回帖:
4楼: Originally posted by 牛@仔 at 2019-05-15 15:44:51
抱歉查无此项

如果能在文献中找到原子坐标可以自己写

2.JPG

1.JPG
...

你好，请问你图中这个是在哪里找的呀，可不可以麻烦你帮我下载一下图一里面K0.27MnO2 H2O0.54（R-3m)的那个cif文件呀，非常感谢！
z767801152

楼主找到这个 JCPDS No. 80-1098的CIF了吗，能不能分享一下