Materials Data on CaMgS2 by Materials Project
CaMgS2 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 MgS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–S bond lengths are 2.82 Å. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.66 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Mg2+ atoms to form a mixture of corner and edge-sharing SCa3Mg3 octahedra. The corner-sharing octahedral tilt angles are 0°.