Materials Data on CuSnO6 by Materials Project

Abstract

CuSnO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.80–2.23 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.80–2.24 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.81–2.24 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–O bond distances ranging from 1.81–2.23 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sn–O bond distances ranging from 1.95–2.31 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Sn–O bond distances ranging from 1.95–2.30 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sn–O bond distances ranging from 1.95–2.29 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sn–O bond distances ranging from 1.95–2.29 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.38 Å. In the fifth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.40 Å. In the tenth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.40 Å. In the eleventh 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 1.39 Å. In the twelfth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.40 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Sn, and one O atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Sn, and one O atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Sn, and one O atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Cu, one Sn, and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom.