Materials Data on Ba2InBiS5 by Materials Project

Abstract

Ba2BiInS5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and edges with two equivalent BiS6 octahedra. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share edges with two equivalent BiS6 octahedra and edges with two equivalent InS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.22 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form SBa4Bi square pyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4In square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with three equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second S2- site, S2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SBa3InBi2 octahedra that share corners with six SBa4Bi square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with two equivalent SBa3InBi2 octahedra, edges with three equivalent SBa4Bi square pyramids, edges with three equivalent SBa3Bi2 trigonal bipyramids, and a faceface with one SBa4In square pyramid. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In square pyramids that share corners with four equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4Bi square pyramids, corners with four equivalent SBa3Bi2 trigonal bipyramids, edges with four SBa4Bi square pyramids, an edgeedge with one SBa3Bi2 trigonal bipyramid, and a faceface with one SBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SBa3Bi2 trigonal bipyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with six SBa4Bi square pyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with two equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom.