Materials Data on Sr5Co3F19 by Materials Project

Abstract

Sr5Co3F19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.69 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 2.49–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.52 Å) and four longer (2.76 Å) Sr–F bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Co–F bond distances ranging from 1.87–1.97 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–F bond distances ranging from 1.83–1.93 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Co3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Co3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Co3+ atom.