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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Si5S28 by Materials Project

Y12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.02 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.99 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.96 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.05 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.71–3.00 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–2.99 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.67–3.08 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.29 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.28 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.05 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.27 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.12 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the third S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twentieth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗