Materials Data on Ba4CrGa2(S3F2)2 by Materials Project

Abstract

Ba4F4CrGa2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two S2- and four F1- atoms. There are one shorter (3.25 Å) and one longer (3.26 Å) Ba–S bond lengths. There are a spread of Ba–F bond distances ranging from 2.67–2.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three S2- and four F1- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.59 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.79 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent FBa4S tetrahedra, corners with four GaS4 tetrahedra, and edges with two GaS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.61–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CrS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CrS6 octahedra, corners with two equivalent GaS4 tetrahedra, corners with two equivalent FBa4S tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cr2+ and one Ga3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Cr2+, and two Ga3+ atoms to form distorted SBa2CrGa2 trigonal bipyramids that share corners with eight FBa4S tetrahedra and corners with three equivalent SBa2CrGa2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Cr2+, and two Ga3+ atoms to form distorted SBa2CrGa2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2CrGa2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, one Cr2+, one Ga3+, and one F1- atom. The S–F bond length is 3.40 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and one S2- atom to form distorted FBa4S tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one GaS4 tetrahedra, corners with four FBa4 tetrahedra, corners with four SBa2CrGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. In the second F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2CrGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra.