U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThCo2Ni3 by Materials Project
Abstract
ThCo2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Co and ten Ni atoms. All Th–Co bond lengths are 3.20 Å. There are a spread of Th–Ni bond distances ranging from 2.83–3.14 Å. Co is bonded to four equivalent Th, two equivalent Co, and six Ni atoms to form CoTh4Co2Ni6 cuboctahedra that share corners with four equivalent NiTh4Co4Ni4 cuboctahedra, corners with twelve equivalent CoTh4Co2Ni6 cuboctahedra, edges with four equivalent NiTh4Co4Ni4 cuboctahedra, edges with six equivalent CoTh4Co2Ni6 cuboctahedra, faces with four equivalent NiTh4Co4Ni4 cuboctahedra, and faces with six equivalent CoTh4Co2Ni6 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Co, and four equivalent Ni atoms to form NiTh4Co4Ni4 cuboctahedra that share corners with eight equivalent CoTh4Co2Ni6 cuboctahedra, corners with eight equivalent NiTh4Co4Ni4 cuboctahedra, edges with two equivalent NiTh4Co4Ni4 cuboctahedra, edges with eight equivalent CoTh4Co2Ni6 cuboctahedra, faces with two equivalent NiTh4Co4Ni4 cuboctahedra, and faces with eight equivalent CoTh4Co2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1217356
- 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; ThCo2Ni3; Co-Ni-Th
- OSTI Identifier:
- 1673055
- DOI:
- https://doi.org/10.17188/1673055
Citation Formats
The Materials Project. Materials Data on ThCo2Ni3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1673055.
The Materials Project. Materials Data on ThCo2Ni3 by Materials Project. United States. doi:https://doi.org/10.17188/1673055
The Materials Project. 2020.
"Materials Data on ThCo2Ni3 by Materials Project". United States. doi:https://doi.org/10.17188/1673055. https://www.osti.gov/servlets/purl/1673055. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1673055,
title = {Materials Data on ThCo2Ni3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThCo2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Co and ten Ni atoms. All Th–Co bond lengths are 3.20 Å. There are a spread of Th–Ni bond distances ranging from 2.83–3.14 Å. Co is bonded to four equivalent Th, two equivalent Co, and six Ni atoms to form CoTh4Co2Ni6 cuboctahedra that share corners with four equivalent NiTh4Co4Ni4 cuboctahedra, corners with twelve equivalent CoTh4Co2Ni6 cuboctahedra, edges with four equivalent NiTh4Co4Ni4 cuboctahedra, edges with six equivalent CoTh4Co2Ni6 cuboctahedra, faces with four equivalent NiTh4Co4Ni4 cuboctahedra, and faces with six equivalent CoTh4Co2Ni6 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Co, and four equivalent Ni atoms to form NiTh4Co4Ni4 cuboctahedra that share corners with eight equivalent CoTh4Co2Ni6 cuboctahedra, corners with eight equivalent NiTh4Co4Ni4 cuboctahedra, edges with two equivalent NiTh4Co4Ni4 cuboctahedra, edges with eight equivalent CoTh4Co2Ni6 cuboctahedra, faces with two equivalent NiTh4Co4Ni4 cuboctahedra, and faces with eight equivalent CoTh4Co2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Co, and two equivalent Ni atoms.},
doi = {10.17188/1673055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}