Materials Data on Cu9Se4(Cl3O7)2 by Materials Project

Abstract

Cu9O2(SeO3)4Cl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 CuClO4 trigonal bipyramid and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted corner-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.12 Å. The Cu–Cl bond length is 2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Cl bond lengths are 2.34 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.88 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. 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 trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent 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. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.