Materials Data on SrMgF4 by Materials Project

Abstract

SrMgF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.96 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of Mg–F bond distances ranging from 1.97–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms.