Materials Data on Ba2MnCdFe2F14 by Materials Project

Abstract

Ba2MnFe2CdF14 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 2.73–3.35 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 1.93–2.00 Å. Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.69 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mn2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Mn2+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom.