Materials Data on SrCaMnGaO5 by Materials Project

Abstract

SrCaMnGaO5 crystallizes in the monoclinic C2 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 2.49–2.87 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn3+ atoms. In the third O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Ga3+ atoms to form distorted corner-sharing OSrCaGa2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Mn3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Mn3+, and one Ga3+ atom.