Materials Data on SrCoF5 by Materials Project

Abstract

SrCoF5 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 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–3.09 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Co–F bond distances ranging from 1.87–2.05 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Co–F bond distances ranging from 1.89–1.96 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Co3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Co3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Co3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Co3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Co3+ atom.