Materials Data on Ba5(In2Sb3)2 by Materials Project

Abstract

Ba5(In2Sb3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.63–3.90 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.57–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted edge and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.69 Å) and two longer (3.71 Å) Ba–Sb bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are four shorter (3.70 Å) and two longer (3.72 Å) Ba–Sb bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.88–3.13 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.87–3.01 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ba2+ and two In2+ atoms to form distorted SbBa5In2 pentagonal bipyramids that share a cornercorner with one SbBa5In2 pentagonal bipyramid, edges with two equivalent SbBa4In2 octahedra, and edges with three equivalent SbBa5In2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two In2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent In2+ atoms. In the fourth Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent In2+ atoms to form SbBa4In2 octahedra that share a cornercorner with one SbBa4In2 octahedra and edges with four equivalent SbBa5In2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 96°.