Materials Data on CuSeClO5 by Materials Project

Abstract

CuSeO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.23 Å. Both Cu–Cl bond lengths are 2.21 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.92 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Cu atom. Cl is bonded in a distorted single-bond geometry to two Cu atoms.