Materials Data on Y2PS by Materials Project

Abstract

Y2PS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing YP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–P bond lengths are 2.78 Å. All Y–S bond lengths are 2.84 Å. P is bonded to six equivalent Y atoms to form PY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent PY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. S is bonded to six equivalent Y atoms to form SY6 octahedra that share corners with six equivalent PY6 octahedra, edges with six equivalent PY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°.