Materials Data on MnCdF5 by Materials Project

Abstract

MnCdF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent CdF7 pentagonal bipyramids, and edges with two equivalent CdF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mn–F bond distances ranging from 1.87–2.12 Å. Cd2+ is bonded to seven F1- atoms to form distorted CdF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent CdF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Cd–F bond distances ranging from 2.22–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Mn3+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and two equivalent Cd2+ atoms.