Materials Data on Cu5Se4(ClO6)2 by Materials Project

Abstract

Cu5Se4(O6Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuCl2O3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.41 Å. In the third Cu2+ site, Cu2+ is bonded to three O2- and two equivalent Cl1- atoms to form edge-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Cu–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.