Materials Data on BaMnVF7 by Materials Project

Abstract

BaVMnF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.06 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of V–F bond distances ranging from 1.94–2.05 Å. In the second V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.01 Å) and two longer (2.15 Å) V–F bond lengths. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V3+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V3+, and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V3+, and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Mn2+ atom.