Materials Data on Ba(BiS2)2 by Materials Project

Abstract

Ba(BiS2)2 crystallizes in the hexagonal P6_3/m 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 3.19–3.48 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 3.21–3.57 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–S bond distances ranging from 2.71–3.01 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–S bond distances ranging from 2.59–3.56 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.48 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.65–3.02 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SBaBi5 octahedra that share corners with two equivalent SBaBi5 octahedra, corners with four SBa2Bi3 trigonal bipyramids, edges with seven SBaBi5 octahedra, and edges with three SBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with four SBaBi5 octahedra, corners with three equivalent SBa2Bi3 square pyramids, corners with two equivalent SBa2Bi3 trigonal bipyramids, edges with three SBaBi5 octahedra, and edges with four SBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–48°. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with four equivalent SBaBi5 octahedra, corners with two equivalent SBa2Bi3 square pyramids, corners with two equivalent SBa4Bi trigonal bipyramids, an edgeedge with one SBaBi5 octahedra, edges with three equivalent SBa2Bi3 square pyramids, and edges with five SBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–41°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SBaBi5 octahedra that share corners with two equivalent SBaBi5 octahedra, corners with five SBa2Bi3 trigonal bipyramids, edges with five SBaBi5 octahedra, edges with two equivalent SBa2Bi3 square pyramids, and edges with five SBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the seventh S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SBa4Bi trigonal bipyramids that share a cornercorner with one SBaBi5 octahedra, corners with two equivalent SBa2Bi3 square pyramids, corners with two equivalent SBa2Bi3 trigonal bipyramids, edges with four SBaBi5 octahedra, an edgeedge with one SBa2Bi3 square pyramid, and edges with five SBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 square pyramids that share corners with seven SBa2Bi3 trigonal bipyramids, edges with two equivalent SBaBi5 octahedra, edges with two equivalent SBa2Bi3 square pyramids, and edges with four SBa2Bi3 trigonal bipyramids.