Materials Data on Ba4MnIn2(S3F2)2 by Materials Project

Abstract

Ba4F4MnIn2S6 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 (3.26 Å) and one longer (3.36 Å) Ba–S bond lengths. There are a spread of Ba–F bond distances ranging from 2.70–2.73 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 3.33–3.67 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.79 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent FBa4S tetrahedra, corners with four InS4 tetrahedra, and edges with two InS4 tetrahedra. There are two shorter (2.55 Å) and four longer (2.80 Å) Mn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of In–S bond distances ranging from 2.43–2.51 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, corners with two equivalent FBa4S tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of In–S bond distances ranging from 2.43–2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mn2+ and one In3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two In3+ atoms to form distorted SBa2MnIn2 trigonal bipyramids that share corners with eight FBa4S tetrahedra and corners with three equivalent SBa2MnIn2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two In3+ atoms to form distorted SBa2MnIn2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2MnIn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+, one Mn2+, one In3+, and one F1- atom. The S–F bond length is 3.36 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 MnS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with four FBa4S tetrahedra, corners with four SBa2MnIn2 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 SBa2MnIn2 trigonal bipyramids, and edges with four FBa4S tetrahedra.