Materials Data on Sr2ScF7 by Materials Project

Abstract

Sr2ScF7 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 2.48–2.70 Å. In the second 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 2.48–2.72 Å. Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Sc–F bond distances ranging from 2.05–2.17 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Sc3+ atom. In the second F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of edge and corner-sharing FSr3Sc tetrahedra. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Sc3+ atom. In the fourth F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FSr3Sc tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Sc3+ atom. In the sixth F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FSr3Sc tetrahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing FSr3Sc tetrahedra.