Materials Data on SrNdGa3O7 by Materials Project

Abstract

SrNdGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.00 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.94 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four OSrNd2Ga tetrahedra and edges with two equivalent OSr2NdGa tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent Nd3+, and one Ga3+ atom to form distorted OSrNd2Ga tetrahedra that share corners with six OSr2Ga2 tetrahedra and edges with two ONd2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr2NdGa tetrahedra.