Materials Data on Cu5SeCl5O4 by Materials Project

Abstract

Cu5SeO4Cl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.35 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. There are one shorter (2.21 Å) and one longer (2.44 Å) Cu–Cl bond lengths. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to two O2- and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.35 Å) Cu–Cl bond lengths. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+1.80+ site, Cu+1.80+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.21–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.80+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cu+1.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu+1.80+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu+1.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Cu+1.80+ atoms.