Materials Data on Ba4MnGa2(S3F2)2 by Materials Project

Abstract

Ba4F4MnGa2S6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. 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 2.67–2.73 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent GaS4 tetrahedra and edges with two equivalent GaS4 tetrahedra. There are two shorter (2.64 Å) and four longer (2.72 Å) Mn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mn2+ and one Ga3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two equivalent Ga3+ atoms to form distorted SBa2MnGa2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2MnGa2 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four equivalent FBa4 tetrahedra, corners with four equivalent SBa2MnGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with four equivalent FBa4 tetrahedra, corners with four equivalent SBa2MnGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra.