DOI: 10.17188/1284302
title: Materials Data on Y40Si13S27 by Materials Project

description: Y40Si13S27 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Y–Si bond lengths are 2.83 Å. All Y–S bond lengths are 2.82 Å. In the second Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Y–Si bond lengths are 2.84 Å. All Y–S bond lengths are 2.81 Å. In the third Y site, Y is bonded to six Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.81 Å) and three longer (2.85 Å) Y–Si bond lengths. In the fourth Y site, Y is bonded to six Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Y–Si bond lengths are 2.82 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Si bond lengths are 2.82 Å. In the sixth Y site, Y is bonded to six Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Si bond lengths are 2.82 Å. In the seventh Y site, Y is bonded to six equivalent Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Si bond lengths are 2.82 Å. In the eighth Y site, Y is bonded to six Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Y–Si bond lengths are 2.82 Å. In the ninth Y site, Y is bonded to six Si atoms to form a mixture of edge and corner-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.81 Å) and three longer (2.85 Å) Y–Si bond lengths. In the tenth Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Y–Si bond lengths are 2.84 Å. All Y–S bond lengths are 2.81 Å. In the eleventh Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Si bond lengths are 2.83 Å. All Y–S bond lengths are 2.81 Å. In the twelfth Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Si bond lengths are 2.82 Å. All Y–S bond lengths are 2.83 Å. In the thirteenth Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Si bond lengths are 2.83 Å. All Y–S bond lengths are 2.83 Å. In the fourteenth Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Y–Si bond lengths are 2.81 Å. All Y–S bond lengths are 2.88 Å. In the fifteenth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.80 Å) and three longer (2.81 Å) Y–S bond lengths. In the sixteenth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.81 Å) and three longer (2.83 Å) Y–S bond lengths. In the seventeenth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.82 Å) and three longer (2.83 Å) Y–S bond lengths. In the eighteenth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.82 Å) and three longer (2.83 Å) Y–S bond lengths. In the nineteenth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.82 Å. In the twentieth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.82 Å. In the twenty-first Y site, Y is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.82 Å. In the twenty-second Y site, Y is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.82 Å. In the twenty-third Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.79 Å) and three longer (2.81 Å) Y–S bond lengths. In the twenty-fourth Y site, Y is bonded to three equivalent Si and three equivalent S atoms to form a mixture of edge and corner-sharing YSi3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Y–Si bond lengths are 2.81 Å. All Y–S bond lengths are 2.88 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to six Y atoms to form SiY6 octahedra that share corners with three equivalent SiY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent SY6 octahedra, and edges with nine SiY6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Si site, Si is bonded to six Y atoms to form SiY6 octahedra that share corners with six SY6 octahedra, edges with six equivalent SiY6 octahedra, and edges with six SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Si site, Si is bonded to six Y atoms to form SiY6 octahedra that share corners with six SY6 octahedra, edges with six equivalent SiY6 octahedra, and edges with six SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Si site, Si is bonded to six Y atoms to form SiY6 octahedra that share corners with six SY6 octahedra, edges with six equivalent SiY6 octahedra, and edges with six SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth Si site, Si is bonded to six Y atoms to form a mixture of edge and corner-sharing SiY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth Si site, Si is bonded to six Y atoms to form SiY6 octahedra that share corners with three equivalent SiY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent SY6 octahedra, and edges with nine SiY6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh Si site, Si is bonded to six Y atoms to form a mixture of edge and corner-sharing SiY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth Si site, Si is bonded to six Y atoms to form a mixture of edge and corner-sharing SiY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth Si site, Si is bonded to six Y atoms to form a mixture of edge and corner-sharing SiY6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are seventeen inequivalent S sites. In the first S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SiY6 octahedra, edges with six SiY6 octahedra, and edges with six equivalent 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 SiY6 octahedra, edges with six SiY6 octahedra, and edges with six equivalent 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 SiY6 octahedra, edges with six SiY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with three equivalent SiY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent SiY6 octahedra, and edges with nine SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Y bond lengths are 2.82 Å. In the ninth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth S site, S is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh S site, S is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Y bond lengths are 2.82 Å. In the thirteenth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.82 Å) and three longer (2.83 Å) S–Y bond lengths. In the fourteenth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Y bond lengths are 2.82 Å. In the fifteenth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All S–Y bond lengths are 2.83 Å. In the sixteenth S site, S is bonded to six Y atoms to form a mixture of edge and corner-sharing SY6 octahedra. The corner-sharing octahedral tilt angles are 1°. All S–Y bond lengths are 2.81 Å. In the seventeenth S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with three equivalent SiY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent SiY6 octahedra, and edges with nine SY6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.