Materials Data on CaMnS2 by Materials Project

Abstract

CaMnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–S bond lengths are 2.81 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–S bond lengths are 2.64 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.