Materials Data on SrTiF5 by Materials Project

Abstract

SrTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.58 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Ti–F bond distances ranging from 1.94–2.04 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Ti–F bond distances ranging from 1.96–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Ti3+ atom.