U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf3Ni7 by Materials Project
Abstract
Hf3Ni7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.00 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to eleven Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.82 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.60–2.81 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four Ni atoms.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-27166
- 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; Hf3Ni7; Hf-Ni
- OSTI Identifier:
- 1201379
- DOI:
- https://doi.org/10.17188/1201379
Citation Formats
The Materials Project. Materials Data on Hf3Ni7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201379.
The Materials Project. Materials Data on Hf3Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1201379
The Materials Project. 2020.
"Materials Data on Hf3Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1201379. https://www.osti.gov/servlets/purl/1201379. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1201379,
title = {Materials Data on Hf3Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3Ni7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.00 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to eleven Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.82 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.60–2.81 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four Ni atoms. There are two shorter (2.69 Å) and one longer (2.77 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.74–2.81 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and three Ni atoms. There are one shorter (2.43 Å) and one longer (2.59 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.61–2.85 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. The Ni–Ni bond length is 2.59 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms.},
doi = {10.17188/1201379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}