Materials Data on Y4SiS3 by Materials Project
Y4SiS3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to one Si and five S atoms to form a mixture of edge and corner-sharing YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Y–Si bond length is 2.79 Å. There are a spread of Y–S bond distances ranging from 2.81–2.84 Å. In the second Y site, Y is bonded to one Si and five S atoms to form a mixture of edge and corner-sharing YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Y–Si bond length is 2.79 Å. There are a spread of Y–S bond distances ranging from 2.80–2.85 Å. In the third Y site, Y is bonded to two equivalent Si and four S atoms to form YSi2S4 octahedra that share corners with six YSi2S4 octahedra and edges with twelve YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.81 Å. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the fourth Y site, Y is bonded to two equivalent Si and four S atoms to form YSi2S4 octahedra that share corners with six YSi2S4 octahedra and edges with twelve YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.81 Å. There are two shorter (2.81 Å) and two longer (2.82 Å) Y–S bond lengths. Si is bonded to six Y atoms to form SiY6 octahedra that share corners with two equivalent SY6 octahedra, corners with four equivalent SiY6 octahedra, and edges with twelve SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three inequivalent S sites. In the first S site, 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 four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.