Materials Data on Cs3Ba4C3O9F5 by Materials Project

Abstract

Cs3Ba4C3O9F5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.42 Å. There are one shorter (3.10 Å) and one longer (3.17 Å) Cs–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six equivalent O2- and four F1- atoms. All Ba–O bond lengths are 2.99 Å. There are three shorter (2.59 Å) and one longer (2.80 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.72 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, two equivalent Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, three Ba2+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the second F1- site, F1- is bonded in a tetrahedral geometry to four Ba2+ atoms. In the third F1- site, F1- is bonded to six equivalent Cs1+ atoms to form face-sharing FCs6 octahedra.