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【答案】应助回帖
感谢参与，应助指数 +1
linhua0402313: , 感谢参与应助，希望能够帮到楼主 2012-05-29 13:11:50
*data for ICSD #79800
Coll Code 79800
Rec Date 1996/10/14
Chem Name Potassium Hydrogen Titanium Oxide Hydrate (0.5/0.2/1.8/4/0.7)
Structured K0.48 H0.22 Ti1.825 O4 (H2 O)0.52
Sum H1.26 K0.48 O4.52 Ti1.825
ANX AB4X9
D(calc) 2.95
Title Preparation and acid-base properties of a protonated titanate with
the lepidocrocite-like layer structure
Author(s) Sasaki, T.;Watanabe, M.;Michiue, Y.;Komatsu, Y.;Izumi, F.;Takenouchi,
S.
Reference Chemistry of Materials (1,1989-
(1995), 7, 1001-1007
Unit Cell 3.7896(8) 17.9080(40) 2.9854(6) 90. 90. 90.
Vol 202.6
Z 2
Space Group I m m m
SG Number 71
Cryst Sys orthorhombic
Pearson oI16
Wyckoff i h g2
R Value .036
Red Cell I 2.985 3.789 9.273 101.790 99.263 89.999 101.301
Trans Red 0.000 0.000 -1.000 / 1.000 0.000 0.000 / -0.500 -0.500 0.500
Comments formula and O occupation inconsistent
Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-083-0703
Rietveld profile refinement applied
X-ray diffraction (powder)
At least one temperature factor is implausible or
meaningless but agrees with the value given in the paper.
Position of 3 Elements of H Are Undetermined.
Atom # OX SITE x y z SOF H ITF(B)
K 1 +1 4 i 0 0 0.29(1) 0.24 0 12.1(7)
O 1 -2 4 i 0 0 0.29(1) 0.26 0 12.1(7)
Ti 1 +4 4 h 0 0.3105(8) 0.5 0.9125 0 0.4(4)
O 2 -2 4 g 0 0.217(2) 0 1. 0 0.8(7)
O 3 -2 4 g 0 0.362(2) 0 1. 0 0.8(7)
*end for ICSD #79800 |
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