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All sourcesNASA NTRSDOE OSTI
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 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↗