Materials Data on CoCuSe2(ClO5)2 by Materials Project

Abstract

Co(O2Cl)2Cu(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Co(O2Cl)2 clusters and two Cu(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Co–O bond distances ranging from 1.71–1.80 Å. Both Co–Cl bond lengths are 2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom. In each Cu(SeO3)2 sheet, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom.