Materials Data on BaEuS2 by Materials Project

Abstract

BaEuS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with six equivalent BaS6 octahedra, edges with four equivalent BaS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–S bond lengths are 3.13 Å. 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 BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–S bond lengths are 3.13 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing SBa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Eu2+ atoms to form SBa4Eu2 octahedra that share corners with six equivalent SBa4Eu2 octahedra and edges with twelve SBa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.