Materials Data on Ca2CO3F2 by Materials Project

Abstract

Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing FCa4 tetrahedra.