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Title: Materials Data on Y3Ga15Ru4 by Materials Project

Abstract

Y3Ru4Ga15 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 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site,more » Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two Ru, and three Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210366
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y3Ga15Ru4; Ga-Ru-Y
OSTI Identifier:
1679346
DOI:
https://doi.org/10.17188/1679346

Citation Formats

The Materials Project. Materials Data on Y3Ga15Ru4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679346.
The Materials Project. Materials Data on Y3Ga15Ru4 by Materials Project. United States. doi:https://doi.org/10.17188/1679346
The Materials Project. 2020. "Materials Data on Y3Ga15Ru4 by Materials Project". United States. doi:https://doi.org/10.17188/1679346. https://www.osti.gov/servlets/purl/1679346. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679346,
title = {Materials Data on Y3Ga15Ru4 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3Ru4Ga15 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 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two Ru, and three Ga atoms.},
doi = {10.17188/1679346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}