Materials Data on YSi2 by Materials Project

Abstract

YSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.83–3.04 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Y–Si bond distances ranging from 2.89–3.22 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.30 Å. In the fourth 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 3.00–3.56 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Y and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.30–2.54 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Y and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.24–2.45 Å. In the third Si site, Si is bonded to four Y and two Si atoms to form distorted edge-sharing SiY4Si2 octahedra. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Y and three Si atoms. The Si–Si bond length is 2.61 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Y and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Y and three Si atoms. The Si–Si bond length is 2.51 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two equivalent Y and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Y and two Si atoms.