Materials Data on CrC5SO7 by Materials Project

Abstract

CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.