Materials Data on SrMgF4 by Materials Project

Abstract

SrMgF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.98 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–F bond distances ranging from 1.93–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing FSr3Mg tetrahedra. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.