Materials Data on BaCa2C2(O3F)2 by Materials Project

Abstract

BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 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 distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.