Materials Data on ZrUS2 by Materials Project

Abstract

UZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–S bond lengths are 2.68 Å. Zr is bonded to six equivalent S atoms to form ZrS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–S bond lengths are 2.63 Å. S is bonded to three equivalent U and three equivalent Zr atoms to form a mixture of edge and corner-sharing SZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.