Materials Data on ScMnGaS4 by Materials Project

Abstract

ScMnGaS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with four equivalent ScS6 octahedra, corners with four equivalent MnS6 octahedra, corners with four equivalent GaS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–S bond distances ranging from 2.58–2.66 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent ScS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with two equivalent ScS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–S bond distances ranging from 2.54–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with four equivalent ScS6 octahedra, an edgeedge with one ScS6 octahedra, and edges with two equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ga–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sc3+, two equivalent Mn2+, and one Ga3+ atom to form distorted corner-sharing SScMn2Ga trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Sc3+, two equivalent Mn2+, and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Sc3+, one Mn2+, and one Ga3+ atom.