Materials Data on SrAs2F12 by Materials Project

Abstract

SrSr3As8F48 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one strontium molecule and one Sr3As8F48 framework. In the Sr3As8F48 framework, Sr2+ is bonded to eight F1- atoms to form distorted SrF8 hexagonal bipyramids that share corners with eight AsF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. All Sr–F bond lengths are 2.65 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SrF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.83 Å) As–F bond length. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SrF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.83 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.