Materials Data on CaBiIO2 by Materials Project

Abstract

CaBiO2I crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ca–O bond lengths are 2.32 Å. All Ca–I bond lengths are 3.55 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.80 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. I1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Bi3+ atoms.