Materials Data on Y20Si12C by Materials Project

Abstract

Y20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight 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 3.04–3.06 Å. In the second 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 3.01–3.05 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 3.04–3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Y–Si bond lengths. In the fifth Y site, Y is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.93–3.50 Å. In the sixth Y site, Y is bonded in a 1-coordinate geometry to four Si and one C atom. There are a spread of Y–Si bond distances ranging from 2.95–3.26 Å. The Y–C bond length is 2.46 Å. In the seventh Y site, Y is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.92–3.49 Å. In the eighth Y site, Y is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Y–Si bond distances ranging from 2.94–3.66 Å. The Y–C bond length is 2.48 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. C is bonded in an octahedral geometry to six Y atoms.