Materials Data on Mn2Cr3GaS8 by Materials Project

Abstract

Cr3Mn2GaS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent GaS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Cr–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Mn–S bond lengths are 2.39 Å. Ga3+ is bonded to six equivalent S2- atoms to form GaS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Ga–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with twelve SMnCr3 trigonal pyramids and edges with three equivalent SMnCr2Ga trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cr3+, one Mn2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMnCr2Ga trigonal pyramids.