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Title: Materials Data on YSiIr2 by Materials Project

Abstract

YIr2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the fourth Y site, Y is bonded in a 6-coordinate geometry to two Y, twelve equivalent Ir, and six Si atoms. All Y–Ir bond lengths are 3.33 Å. All Y–Si bond lengths are 3.22 Å. Ir is bonded in a 12-coordinate geometry to five Y, four equivalent Ir, and three Si atoms. There are two shorter (2.78 Å)more » and two longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–Si bond distances ranging from 2.42–2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms.« less

Publication Date:
Other Number(s):
mp-1207633
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YSiIr2; Ir-Si-Y
OSTI Identifier:
1662170
DOI:
https://doi.org/10.17188/1662170

Citation Formats

The Materials Project. Materials Data on YSiIr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662170.
The Materials Project. Materials Data on YSiIr2 by Materials Project. United States. doi:https://doi.org/10.17188/1662170
The Materials Project. 2020. "Materials Data on YSiIr2 by Materials Project". United States. doi:https://doi.org/10.17188/1662170. https://www.osti.gov/servlets/purl/1662170. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662170,
title = {Materials Data on YSiIr2 by Materials Project},
author = {The Materials Project},
abstractNote = {YIr2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the fourth Y site, Y is bonded in a 6-coordinate geometry to two Y, twelve equivalent Ir, and six Si atoms. All Y–Ir bond lengths are 3.33 Å. All Y–Si bond lengths are 3.22 Å. Ir is bonded in a 12-coordinate geometry to five Y, four equivalent Ir, and three Si atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–Si bond distances ranging from 2.42–2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms.},
doi = {10.17188/1662170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}