Materials Data on CsCaCO3F by Materials Project

Abstract

CsCaCO3F crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eight O2- and three equivalent F1- atoms. There are four shorter (3.13 Å) and four longer (3.22 Å) Cs–O bond lengths. There are one shorter (3.14 Å) and two longer (3.25 Å) Cs–F bond lengths. Ca2+ is bonded to five O2- and two equivalent F1- atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.52 Å. Both Ca–F bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ca2+, and one C4+ atom. F1- is bonded in a distorted linear geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms.