Materials Data on MnCrSeS by Materials Project

Abstract

CrMnSeS is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six equivalent MnSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Cr–Se bond lengths are 2.65 Å. All Cr–S bond lengths are 2.50 Å. Mn2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form MnSe3S3 octahedra that share corners with six equivalent CrSe3S3 octahedra, edges with six equivalent CrSe3S3 octahedra, and edges with six equivalent MnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Mn–Se bond lengths are 2.76 Å. All Mn–S bond lengths are 2.50 Å. Se2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SeMn3Cr3 octahedra that share corners with six equivalent SMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. S2- is bonded to three equivalent Cr2+ and three equivalent Mn2+ atoms to form SMn3Cr3 octahedra that share corners with six equivalent SeMn3Cr3 octahedra, edges with six equivalent SeMn3Cr3 octahedra, and edges with six equivalent SMn3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 5–8°.