Materials Data on Ga4B2O9 by Materials Project

Abstract

Ga4B2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four GaO6 octahedra and an edgeedge with one GaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO5 trigonal bipyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.83–2.27 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO5 trigonal bipyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.84–2.23 Å. In the fourth Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one B3+ atom.