Materials Data on Cs3BiF6 by Materials Project

Abstract

Cs3BiF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.21 Å. Bi3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one Bi3+ atom.