Materials Data on MgCdS2 by Materials Project

Abstract

CdMgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, and edges with eight equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–S bond lengths are 2.69 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with four equivalent CdS6 octahedra, and edges with eight equivalent MgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Mg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Mg2+ and four equivalent Cd2+ atoms to form SMg2Cd4 octahedra that share corners with six equivalent SMg2Cd4 octahedra and edges with twelve SMg4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°.