粉末中性子回折によるCu_6O_8InCl及びCu_6O_8Cu_2Clの結晶構造の精密化

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Two titled compounds which have different structures have been synthesized by heating mixtures of hydrates of copper (II) nitrate and copper (II) chloride, or indium nitrate. Their crystal structures have been refined by the Rietveld method using neutron powder diffraction data. Cu_6O_8InCl is a stoichiometric compound and has a murdochite-like structure (E. Dubler, 1983). The obtained crystallographic data are: space group Fm3^^-m, α=9.1555(2)Å, d_0=5.69 g/cm^3 and Z=4. Final S (=R_<wp>/R_e) was 1.04. A [Cu_6O_8] block, a 3-dimensional network of 26-sided polyhedra, is composed of [CuO_4] planes sharing oxygen atoms (Cu-0: 1.908Å). Another block is, a network of [InO_8] cubes sharing corner oxygens with the 26-sided polyhedra (In-O:2.257Å). The centers of each block are occupied by Cl and In, respectively. Oxygen (32f) and chlorine sites (4b) were found to be fully occupied. This compound has been concluded to have a ordered structure with a chemical composition of Cu_6O_8InCl. In Cu_6O_8Cu_2Cl, Cl sites were found to be partly substituted by N0_3^-. Its crystallographic data are: space group Fm3^^-m, α=9.381(1)Å, d_0=4.95 g/cm^3 and Z=4. S was 1.15. The crystal structure of Cu_6O_8Cu_2Cl is essentially the same as that of Cu_6O_8InCl except Cu sites corresponding to the In sites. The Cu atoms are not located at the In site (2b) in the cube, but distributed among 6 equivalent sites (24e) around the center of the oxygen cube with an occupation factor of about 0.29. A Cu atom in the cube is coordinated to 4 oxygens to form a distorted [CuO_4] plane with a Cu-O distance of 1.916Å, and [CuO_4] plane's form a 3-dimensional network. There-fore, this type of compounds can be expressed as Cu_<6-m>O_8・Cu_<2-n>Cl_<0.7>(NO_3)_<0.3> where m+n are 0.4. For the sample used in this work, m was 0.1. Cu_6O_8Cu_2Cl has a larger unit cell than Cu_6O_8InCl, which is explained in terms of the fact that the former contains large NO_3^- instead of Cl^-.
社団法人日本セラミックス協会の論文
1993-07-01

粉末中性子回折によるCu_6O_8InCl及びCu_6O_8Cu_2Clの結晶構造の精密化

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