Materials Data on Ga2B3O8 by Materials Project

Ga2B3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with eight BO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.08 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six BO4 tetrahedra and edges with three GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five GaO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four GaO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ga atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ga and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ga and one B atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ga and two equivalent B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Ga and two B atoms.