Materials Data on Ba2InBiSe5 by Materials Project

Abstract

Ba2InBiSe5 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 Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.80 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent BiSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.58–2.70 Å. Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share edges with two equivalent BiSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Bi–Se bond distances ranging from 2.76–3.36 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SeBa3Bi2 trigonal bipyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with six SeBa4In square pyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with two equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4Bi square pyramids, corners with four equivalent SeBa3Bi2 trigonal bipyramids, edges with four SeBa4In square pyramids, an edgeedge with one SeBa3Bi2 trigonal bipyramid, and a faceface with one SeBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form SeBa4Bi square pyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with three equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fifth Se2- site, Se2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SeBa3InBi2 octahedra that share corners with six SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with two equivalent SeBa3InBi2 octahedra, edges with three equivalent SeBa4Bi square pyramids, edges with three equivalent SeBa3Bi2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid.