Materials Data on SrF2 by Materials Project

Abstract

SrF2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Sr2+ atoms to form distorted FSr6 octahedra that share corners with twelve equivalent FSr6 octahedra, corners with twelve equivalent FSr5 trigonal bipyramids, edges with six equivalent FSr6 octahedra, faces with two equivalent FSr6 octahedra, and faces with six equivalent FSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second F1- site, F1- is bonded to five equivalent Sr2+ atoms to form distorted FSr5 trigonal bipyramids that share corners with twelve equivalent FSr6 octahedra, corners with eight equivalent FSr5 trigonal bipyramids, edges with six equivalent FSr5 trigonal bipyramids, and faces with six equivalent FSr6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°.