U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La2Ni7 by Materials Project
Abstract
La2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.30 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.24 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to five La and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiLa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.59 Å. In the second Ni site, Ni is bonded to six equivalent La and six equivalent Ni atoms to form NiLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Ni7 cuboctahedra, edges with six equivalent NiLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1679
- 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; La2Ni7; La-Ni
- OSTI Identifier:
- 1192167
- DOI:
- https://doi.org/10.17188/1192167
Citation Formats
The Materials Project. Materials Data on La2Ni7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192167.
The Materials Project. Materials Data on La2Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1192167
The Materials Project. 2020.
"Materials Data on La2Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1192167. https://www.osti.gov/servlets/purl/1192167. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1192167,
title = {Materials Data on La2Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.30 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.24 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to five La and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiLa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.59 Å. In the second Ni site, Ni is bonded to six equivalent La and six equivalent Ni atoms to form NiLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Ni7 cuboctahedra, edges with six equivalent NiLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.},
doi = {10.17188/1192167},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}