Materials Data on CuSnO6 by Materials Project

Abstract

CuSnO6 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is two shorter (1.80 Å) and four longer (2.16 Å) Cu–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are two shorter (1.96 Å) and four longer (2.23 Å) Sn–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom.