Materials Data on Y4AsSe3 by Materials Project

Abstract

Y4AsSe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to one As and five Se atoms to form a mixture of corner and edge-sharing YAsSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Y–As bond length is 2.83 Å. There are four shorter (2.90 Å) and one longer (2.98 Å) Y–Se bond lengths. In the second Y site, Y is bonded to two equivalent As and four Se atoms to form YAs2Se4 octahedra that share corners with six equivalent YAs2Se4 octahedra and edges with twelve YAsSe5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–As bond lengths are 2.90 Å. All Y–Se bond lengths are 2.90 Å. As is bonded to six Y atoms to form AsY6 octahedra that share corners with two equivalent SeY6 octahedra, corners with four equivalent AsY6 octahedra, and edges with twelve SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with six equivalent SeY6 octahedra, edges with four equivalent AsY6 octahedra, and edges with eight SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six Y atoms to form SeY6 octahedra that share corners with two equivalent AsY6 octahedra, corners with four equivalent SeY6 octahedra, edges with four equivalent AsY6 octahedra, and edges with eight equivalent SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.