Materials Data on Y3SiS2 by Materials Project
Y3SiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing YSi2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.82 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Y–S bond lengths. In the second Y site, Y is bonded to two equivalent Si and four equivalent S atoms to form a mixture of edge and corner-sharing YSi2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–Si bond lengths are 2.82 Å. All Y–S bond lengths are 2.83 Å. Si is bonded to six Y atoms to form SiY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with two equivalent SiY6 octahedra, and edges with ten equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. S is bonded to six Y atoms to form SY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with five equivalent SiY6 octahedra, and edges with seven equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.