Materials Data on BaInF5 by Materials Project

Abstract

BaInF5 crystallizes in the monoclinic P2_1/c 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 F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of In–F bond distances ranging from 2.08–2.18 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of In–F bond distances ranging from 2.08–2.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two In3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one In3+ atom.