Materials Data on Ba(GaO3)2 by Materials Project

Abstract

Ba(GaO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ga atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Ga atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ga atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ga atom.