Materials Data on SrSiH2F6 by Materials Project

Abstract

SrSiF6H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrSiF6 framework. In the SrSiF6 framework, Sr2+ is bonded to five F1- atoms to form SrF5 trigonal bipyramids that share corners with five equivalent SiF6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Sr–F bond distances ranging from 2.38–2.45 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with five equivalent SrF5 trigonal bipyramids. There are a spread of Si–F bond distances ranging from 1.66–1.74 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Si4+ atom.