U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Ni7B2 by Materials Project
Abstract
Ca3Ni7B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to one Ca and twelve Ni atoms. The Ca–Ca bond length is 3.08 Å. There are a spread of Ca–Ni bond distances ranging from 3.00–3.08 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve equivalent Ni, and six equivalent B atoms. All Ca–Ni bond lengths are 2.91 Å. All Ca–B bond lengths are 2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-8308
- 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; Ca3Ni7B2; B-Ca-Ni
- OSTI Identifier:
- 1308028
- DOI:
- https://doi.org/10.17188/1308028
Citation Formats
The Materials Project. Materials Data on Ca3Ni7B2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308028.
The Materials Project. Materials Data on Ca3Ni7B2 by Materials Project. United States. doi:https://doi.org/10.17188/1308028
The Materials Project. 2020.
"Materials Data on Ca3Ni7B2 by Materials Project". United States. doi:https://doi.org/10.17188/1308028. https://www.osti.gov/servlets/purl/1308028. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308028,
title = {Materials Data on Ca3Ni7B2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ni7B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to one Ca and twelve Ni atoms. The Ca–Ca bond length is 3.08 Å. There are a spread of Ca–Ni bond distances ranging from 3.00–3.08 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve equivalent Ni, and six equivalent B atoms. All Ca–Ni bond lengths are 2.91 Å. All Ca–B bond lengths are 2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.},
doi = {10.17188/1308028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}