U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y4Ga16Co3 by Materials Project
Abstract
Y4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with eight equivalent YGa12 cuboctahedra, edges with two equivalent GaY4Ga8 cuboctahedra, faces with two equivalent GaY4Ga8 cuboctahedra, faces with five equivalent YGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Y–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1191866
- 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; Y4Ga16Co3; Co-Ga-Y
- OSTI Identifier:
- 1746274
- DOI:
- https://doi.org/10.17188/1746274
Citation Formats
The Materials Project. Materials Data on Y4Ga16Co3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746274.
The Materials Project. Materials Data on Y4Ga16Co3 by Materials Project. United States. doi:https://doi.org/10.17188/1746274
The Materials Project. 2020.
"Materials Data on Y4Ga16Co3 by Materials Project". United States. doi:https://doi.org/10.17188/1746274. https://www.osti.gov/servlets/purl/1746274. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746274,
title = {Materials Data on Y4Ga16Co3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with eight equivalent YGa12 cuboctahedra, edges with two equivalent GaY4Ga8 cuboctahedra, faces with two equivalent GaY4Ga8 cuboctahedra, faces with five equivalent YGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Y–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.98 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.01 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.03 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent YGa12 cuboctahedra, a faceface with one GaY4Ga8 cuboctahedra, and faces with four equivalent YGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Co, and four Ga atoms.},
doi = {10.17188/1746274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}