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紫月仙人1992

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紫月仙人1992: 金币+5, ★★★★★最佳答案 2015-11-21 10:15:29

Name and formula

Reference code: 01-086-0666

Compound name: Potassium Manganese Oxide Hydrate

Empirical formula: H1.08K0.27MnO2.54
Chemical formula: K0.27MnO2 ( H2O )0.54

Crystallographic parameters

Crystal system: Rhombohedral
Space group: R-3m
Space group number: 166

a (?):    2.8490
b (?):    2.8490
c (?):    21.5360
Alpha (°):    90.0000
Beta (°):    90.0000
Gamma (°): 120.0000

Calculated density (g/cm^3):    3.53
Volume of cell (10^6 pm^3): 151.38
Z:    3.00

RIR:    7.91

Subfiles and quality

Subfiles: Corrosion
ICSD Pattern
Inorganic
Quality: Calculated (C)

Comments

ICSD collection code: 081367
Creation Date: 1970/1/1
Modification Date: 1970/1/1
ICSD Collection Code: 081367
Calculated Pattern Original Remarks: ATOM    H    1 +1.    3.24 Atoms not located in unit cell. Published data has been corrected through correspondence with the author
Test from ICSD: No R value given
Test from ICSD: Published coordinates have been corrected
Temperature Factor: ITF. Hydrothermal synthesis and characterization of Kx Mn O2 . y(H2 O). d c a (R3-MH). AB3X8.

References

Primary reference: Calculated from ICSD using POWD-12++, (1997)
Structure: Chen, R., Zavalij, P., Whittingham, M.S., Chem. Mater., 8, 1275, (1996)

Peak list

No. h k l    d [A]    2Theta[deg] I [%]
  1 0 0 3    7.17867 12.320    100.0
  2 0 0 6    3.58933 24.785    25.4
  3 1 0 1    2.45127 36.631    5.5
  4 0 1 2    2.40498 37.361    8.3
  5 1 0 4    2.24300 40.171    1.0
  6 0 1 5    2.14093 42.175    15.2
  7 1 0 7    1.92480 47.181    2.1
  8 0 1 8    1.81891 50.111    8.1
  9 0 0 12    1.79467 50.836    0.7
10 1 0 10    1.62247 56.689    1.7
11 0 1 11    1.53365 60.300    4.2
12 0 0 15    1.43573 64.894    0.1
13 1 1 0    1.42450 65.470    2.7
14 1 1 3    1.39726 66.912    5.0
15 1 0 13    1.37536 68.121    2.0
16 1 1 6    1.32404 71.152    1.9
17 0 1 14    1.30536 72.329    1.0
18 0 2 1    1.23163 77.428    0.2
19 2 0 2    1.22564 77.877    1.0
20 1 1 9    1.22403 77.999    1.0
21 0 2 4    1.20249 79.671    0.3
22 0 0 18    1.19644 80.156    0.2
23 2 0 5    1.18597 81.009    0.8
24 1 0 16    1.18161 81.371    1.2
25 0 2 7    1.14503 84.557    0.1
26 0 1 17    1.12696 86.239    0.3
27 2 0 8    1.12150 86.762    1.1
28 1 1 12    1.11575 87.322    0.3