Materials Data on CaBiClO2 by Materials Project

Abstract

CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are one shorter (2.84 Å) and two longer (3.15 Å) Ca–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCa3Bi tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ atoms.