Materials Data on BaLa(BiS3)2 by Materials Project

Abstract

BaLa(BiS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.63 Å. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.23 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–S bond distances ranging from 2.61–3.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent Bi+3.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one Bi+3.50+ atom. In the third S2- site, S2- is bonded to one Ba2+ and five Bi+3.50+ atoms to form distorted SBaBi5 octahedra that share corners with three equivalent SBaLaBi3 trigonal bipyramids, edges with four equivalent SBaBi5 octahedra, edges with two equivalent SBa2La2Bi square pyramids, and edges with three equivalent SBaLaBi3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La3+, and one S2- atom. The S–S bond length is 2.12 Å. In the fifth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent La3+, and one Bi+3.50+ atom to form distorted SBa2La2Bi square pyramids that share a cornercorner with one SBaLaBi3 trigonal bipyramid, edges with two equivalent SBaBi5 octahedra, edges with two equivalent SBa2La2Bi square pyramids, and edges with two equivalent SBaLaBi3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to one Ba2+, one La3+, and three Bi+3.50+ atoms to form distorted SBaLaBi3 trigonal bipyramids that share corners with three equivalent SBaBi5 octahedra, a cornercorner with one SBa2La2Bi square pyramid, corners with two equivalent SBaLaBi3 trigonal bipyramids, edges with three equivalent SBaBi5 octahedra, and edges with two equivalent SBa2La2Bi square pyramids. The corner-sharing octahedra tilt angles range from 1–56°.