Materials Data on YZrS2 by Materials Project
YZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to six equivalent S atoms to form YS6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Y–S bond lengths are 2.73 Å. Zr is bonded to six equivalent S atoms to form ZrS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–S bond lengths are 2.66 Å. S is bonded to three equivalent Y and three equivalent Zr atoms to form a mixture of edge and corner-sharing SY3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.