Materials Data on Sr2NbGaO6 by Materials Project

Abstract

Sr2GaNbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent GaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Nb–O bond lengths are 2.01 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Nb5+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Ga3+ atom.