Materials Data on Ba(Cr5S8)2 by Materials Project

Abstract

Ba(Cr5S8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.34–3.60 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.38 Å) and two longer (2.41 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms.