Materials Data on Ba4Ga2Fe(S3F2)2 by Materials Project

Abstract

Ba4F4FeGa2S6 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 one S2- and four F1- atoms. The Ba–S bond length is 3.28 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one S2- and four F1- atoms. The Ba–S bond length is 3.29 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.74 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four GaS4 tetrahedra and edges with two GaS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.58–2.69 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 FeS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent FeS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Fe2+ and one Ga3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Fe2+, and two Ga3+ atoms to form distorted SBa2Ga2Fe trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2Ga2Fe trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Fe2+, and two Ga3+ atoms to form distorted SBa2Ga2Fe trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2Ga2Fe trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Fe2+ and one Ga3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2Ga2Fe trigonal bipyramids, and edges with four FBa4 tetrahedra. 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 SBa2Ga2Fe trigonal bipyramids, and edges with four FBa4 tetrahedra.