Materials Data on BaMnGaF7 by Materials Project

Abstract

BaMnGaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.11–2.67 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ga3+ atom.