Materials Data on Ba2In2Se5 by Materials Project

Abstract

Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 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 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa3In2 trigonal bipyramids and edges with six SeBa4In trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms.