Materials Data on BaBiSe3 by Materials Project

Abstract

BaBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Ba–Se bond distances ranging from 3.25–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.92 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.76–3.34 Å. In the second Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.76–3.42 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SeBaBi5 octahedra that share corners with four SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, and edges with seven SeBa4Bi trigonal bipyramids. In the second Se+1.67- site, Se+1.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Se+1.67- atoms. There are one shorter (2.65 Å) and two longer (2.97 Å) Se–Se bond lengths. In the third Se+1.67- site, Se+1.67- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Bi3+, and one Se+1.67- atom. In the fourth Se+1.67- site, Se+1.67- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa4Bi trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with six SeBa4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the fifth Se+1.67- site, Se+1.67- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi trigonal bipyramids that share corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with six SeBa4Bi trigonal bipyramids. In the sixth Se+1.67- site, Se+1.67- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three equivalent SeBaBi5 octahedra, corners with five SeBa4Bi trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, and edges with four SeBa4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–54°.