Materials Data on CaMnSe2 by Materials Project
CaMnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Se2- atoms to form CaSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent CaSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–Se bond lengths are 2.94 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with six equivalent CaSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–Se bond lengths are 2.76 Å. Se2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.