Materials Data on MgBiF5 by Materials Project

Abstract

MgBiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with five equivalent BiF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one BiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Mg–F bond distances ranging from 1.95–2.26 Å. Bi3+ is bonded to six F1- atoms to form distorted BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with five equivalent MgF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Bi–F bond distances ranging from 2.21–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi3+ atoms.