Materials Data on BaCr4S7 by Materials Project

BaCr4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. There are four 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 22–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.50 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 octahedral tilt angles are 22°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.45 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 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms.