Materials Data on Sr5(Ga3O7)2 by Materials Project

Abstract

Sr5Ga6O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra and edges with two equivalent GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with three GaO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–O bond distances ranging from 1.83–1.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three 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. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ga2 tetrahedra.