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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YSi2 by Materials Project

YSi2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded to twelve Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are a spread of Y–Si bond distances ranging from 3.07–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three Si atoms. There are two shorter (2.35 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Si3 by Materials Project

Y5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.92–3.44 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.05 Å. Si is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi2 by Materials Project

YSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. All Y–Si bond lengths are 3.09 Å. Si is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi by Materials Project

YSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.96–3.13 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Y and two equivalent Si atoms. Both Si–Si bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi3 by Materials Project

YSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Y–Si bond distances ranging from 3.01–3.27 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (2.98 Å) and eight longer (3.03 Å) Y–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.48 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.43 Å) and two longer (2.69 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Si4 by Materials Project

Y5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.03 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.68 Å. In the third Y site, Y is bonded to six Si atoms to form distorted corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.92–3.27 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi by Materials Project

YSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded to five Si atoms to form a mixture of edge and corner-sharing YSi5 square pyramids. There are four shorter (2.91 Å) and one longer (3.00 Å) Y–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three equivalent Y atoms. In the second Si site, Si is bonded to six equivalent Y atoms to form a mixture of distorted edge, corner, and face-sharing SiY6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Si4 by Materials Project

Y5Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.44 Å. In the second Y site, Y is bonded to six Si atoms to form a mixture of distorted face, edge, and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Y–Si bond distances ranging from 3.05–3.14 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.02 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.83–3.03 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Y–Si bond distances ranging from 2.93–3.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Y and one Si atom. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Si by Materials Project

Y3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Si atoms to form distorted YY8Si4 cuboctahedra that share corners with twelve equivalent YY8Si4 cuboctahedra, edges with eight equivalent SiY12 cuboctahedra, edges with sixteen equivalent YY8Si4 cuboctahedra, faces with four equivalent SiY12 cuboctahedra, and faces with fourteen equivalent YY8Si4 cuboctahedra. All Y–Y bond lengths are 3.30 Å. All Y–Si bond lengths are 3.30 Å. Si is bonded to twelve equivalent Y atoms to form SiY12 cuboctahedra that share corners with twelve equivalent SiY12 cuboctahedra, edges with twenty-four equivalent YY8Si4 cuboctahedra, faces with six equivalent SiY12 cuboctahedra, and faces with twelve equivalent YY8Si4 cuboctahedra.

36 MATERIALS SCIENCE↗