Materials Data on CaEuS2 by Materials Project

Abstract

CaEuS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.91 Å) and two longer (2.92 Å) Ca–S bond lengths. Eu2+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with four equivalent EuS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.91 Å) and two longer (2.92 Å) Eu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing SCa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Eu2+ atoms to form SCa4Eu2 octahedra that share corners with six equivalent SCa4Eu2 octahedra and edges with twelve SCa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.