U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaMg2Ni9 by Materials Project
Abstract
CaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Ca–Ni bond lengths. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.79–2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ca, three equivalent Mg, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiCa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiCa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa2Mg3Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å.
- Authors:
- Publication Date:
- Other Number(s):
- mp-12695
- 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; CaMg2Ni9; Ca-Mg-Ni
- OSTI Identifier:
- 1189125
- DOI:
- https://doi.org/10.17188/1189125
Citation Formats
The Materials Project. Materials Data on CaMg2Ni9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1189125.
The Materials Project. Materials Data on CaMg2Ni9 by Materials Project. United States. doi:https://doi.org/10.17188/1189125
The Materials Project. 2020.
"Materials Data on CaMg2Ni9 by Materials Project". United States. doi:https://doi.org/10.17188/1189125. https://www.osti.gov/servlets/purl/1189125. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189125,
title = {Materials Data on CaMg2Ni9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Ca–Ni bond lengths. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.79–2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ca, three equivalent Mg, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiCa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiCa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa2Mg3Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å.},
doi = {10.17188/1189125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}