Materials Data on CsCoF4 by Materials Project

Abstract

CsCoF4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (3.18 Å) and four longer (3.20 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.91–3.47 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 octahedral tilt angles are 32°. There is two shorter (1.83 Å) and four longer (1.94 Å) Co–F bond length. 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 3–38°. There are a spread of Co–F bond distances ranging from 1.82–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co3+ atom.