Materials Data on MnCuH10Se2(ClO5)2 by Materials Project

Abstract

MnCuH10Se2(O5Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mn–O bond distances ranging from 2.22–2.31 Å. Both Mn–Cl bond lengths are 2.58 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.91 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one H1+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one Cu1+ atom.