Materials Data on BaBClF4 by Materials Project

Abstract

BaClBF4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to four equivalent Cl1- and seven F1- atoms. There are three shorter (3.17 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.77–3.11 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and three F1- atoms. There are one shorter (3.27 Å) and two longer (3.37 Å) Cl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+, one B3+, and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+, one B3+, and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom.