Materials Data on CaBiCO4F by Materials Project

Abstract

CaCBiO4F crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Ca–O bond lengths. There are two shorter (2.31 Å) and two longer (2.40 Å) Ca–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra.