U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNi5H by Materials Project
Abstract
CaNi5H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight equivalent Ni and two equivalent H atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. There are two shorter (2.38 Å) and two longer (2.40 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.62 Å. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. All Ni–Ni bond lengths are 2.52 Å. The Ni–H bond length is 1.67 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. H is bonded in a 5-coordinate geometry to two equivalent Ca and three Ni atoms.
- Publication Date:
- Other Number(s):
- mp-1078093
- 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-H-Ni; CaNi5H; crystal structure
- OSTI Identifier:
- 1711274
- DOI:
- https://doi.org/10.17188/1711274
Citation Formats
Materials Data on CaNi5H by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711274.
Materials Data on CaNi5H by Materials Project. United States. doi:https://doi.org/10.17188/1711274
2020.
"Materials Data on CaNi5H by Materials Project". United States. doi:https://doi.org/10.17188/1711274. https://www.osti.gov/servlets/purl/1711274. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711274,
title = {Materials Data on CaNi5H by Materials Project},
abstractNote = {CaNi5H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight equivalent Ni and two equivalent H atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. There are two shorter (2.38 Å) and two longer (2.40 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.62 Å. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni and one H atom. All Ni–Ni bond lengths are 2.52 Å. The Ni–H bond length is 1.67 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. H is bonded in a 5-coordinate geometry to two equivalent Ca and three Ni atoms.},
doi = {10.17188/1711274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}