Materials Data on BaCa(GaO2)4 by Materials Project

Abstract

BaCa(GaO2)4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.40 Å) and four longer (2.47 Å) Ca–O bond lengths. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Ga3+ atoms.