U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNi5 by Materials Project
Abstract
CaNi5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.22 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.47 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ca and eight Ni atoms. There are one shorter (2.62 Å) and one longer (2.81 Å) Ni–Ni bond lengths.
- Publication Date:
- Other Number(s):
- mp-1101884
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Ni; CaNi5; crystal structure
- OSTI Identifier:
- 1652720
- DOI:
- https://doi.org/10.17188/1652720
Citation Formats
Materials Data on CaNi5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652720.
Materials Data on CaNi5 by Materials Project. United States. doi:https://doi.org/10.17188/1652720
2020.
"Materials Data on CaNi5 by Materials Project". United States. doi:https://doi.org/10.17188/1652720. https://www.osti.gov/servlets/purl/1652720. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1652720,
title = {Materials Data on CaNi5 by Materials Project},
abstractNote = {CaNi5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.22 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.47 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ca and eight Ni atoms. There are one shorter (2.62 Å) and one longer (2.81 Å) Ni–Ni bond lengths.},
doi = {10.17188/1652720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}