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[求助] 求助Li3Mg2NbO6 里面 Nb 和 O 成键方式

ICSD ID 39625
   Coll. Code 81044
Rec. Date
Chem. Name Trilithium magnesium niobium oxide
Structured formula Li3 Mg2 (Nb O6)
Sum formula Li3 Mg2 Nb1 O6
ANX AB2C3X6
D(calc)    3.84
Title Synthesis and structures of the partially ordered rock salt phases,Li3 M2 X O6: M =Mg, Co, Ni; X = Nb, Ta, Sb
Author(s) Mather, G.C.;Smith, R.I.;Skakle, J.M.S.;Fletcher, J.G.;Castellanos, M.A.R.;Gutierrez, M.P.;West, A.R.
Reference Journal of Materials Chemistry (1995), 5, 1177-1182
Unit Cell 5.89  8.55  17.71  90.0 90.0  90.0
Volume 893.97
Z 8.0
Space Group F d d d Z
SG Number 70
Crystal System orthorhombic
PEARSON oF96
WYCKOFF h g2 f b a
R Value 0.05
Red Cell    F 5.19 5.19 9.33 100.31 100.31 110.88 223.49
Trans Red    0.500 0.500 0.000 / 0.500 -0.500 0.000 / -0.500 0.000 -0.500
Comments X-ray diffraction (powder)
Difference between the formula calculated from the PARM record and the FORM record tolerable.
Atom # OX SITE X Y Z SOF H    ITF(B)
Nb 1 4.99 8a 0.125 0.125 0.125 1. 0 0.0093(9)
Li 1 1.0 16g 0.125 0.125 0.293(1) 0.72(1) 0 0.0150(9)
Mg 1 2.0 16g 0.125 0.125 0.293(1) 0.28(1) 0 0.0150(9)
Li 2 1.0 16g 0.125 0.625 0.2885(7) 0.38(1) 0 0.0150(9)
Mg 2 2.0 16g 0.125 0.625 0.2885(7) 0.62(1) 0 0.0150(9)
Li 3 1.0 8b 0.125 0.625 0.125 0.79(2) 0 0.0150(9)
Mg 3 2.0 8b 0.125 0.625 0.125 0.21(2) 0 0.0150(9)
O 1 -2.0 16f 0.125 0.354(2) 0.125 1. 0 0.008(4)
O 2 -2.0 32h 0.116(1) 0.379(1) 0.2950(6) 1. 0 0.009(3)
菜鸟一枚，谢谢大家。

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