Materials Data on CuSO9 by Materials Project
CuSO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.53 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. S is bonded to four O atoms to form distorted SO4 trigonal pyramids that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.43–2.11 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one S and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms.