Materials Data on CsAsOF4 by Materials Project

Abstract

CsAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.14 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.50 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. There are a spread of As–F bond distances ranging from 1.80–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom.