Materials Data on Mn2SeS by Materials Project

Abstract

Mn2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing MnSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Se bond lengths are 2.71 Å. All Mn–S bond lengths are 2.19 Å. Se2- is bonded to six equivalent Mn2+ atoms to form distorted SeMn6 octahedra that share corners with six equivalent SMn6 octahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SMn6 octahedra. The corner-sharing octahedral tilt angles are 18°. S2- is bonded to six equivalent Mn2+ atoms to form distorted SMn6 octahedra that share corners with six equivalent SeMn6 octahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SMn6 octahedra. The corner-sharing octahedral tilt angles are 18°.