Materials Data on Sr2Ga2O5 by Materials Project

Abstract

Sr2Ga2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, corners with six GaO4 tetrahedra, and edges with two GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.51–2.68 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent SrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms.