Materials Data on CaBi2(CO4)2 by Materials Project

Abstract

CaBi2O2(CO3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms.