U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrMg2Ni9 by Materials Project
Abstract
PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-568529
- 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; PrMg2Ni9; Mg-Ni-Pr
- OSTI Identifier:
- 1274480
- DOI:
- https://doi.org/10.17188/1274480
Citation Formats
The Materials Project. Materials Data on PrMg2Ni9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274480.
The Materials Project. Materials Data on PrMg2Ni9 by Materials Project. United States. doi:https://doi.org/10.17188/1274480
The Materials Project. 2020.
"Materials Data on PrMg2Ni9 by Materials Project". United States. doi:https://doi.org/10.17188/1274480. https://www.osti.gov/servlets/purl/1274480. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274480,
title = {Materials Data on PrMg2Ni9 by Materials Project},
author = {The Materials Project},
abstractNote = {PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.},
doi = {10.17188/1274480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}