U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaMg14Ni by Materials Project
Abstract
BaMg14Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ni atoms to form distorted BaMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.31–3.41 Å. Both Ba–Ni bond lengths are 3.14 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ba,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1028370
- 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; BaMg14Ni; Ba-Mg-Ni
- OSTI Identifier:
- 1651433
- DOI:
- https://doi.org/10.17188/1651433
Citation Formats
The Materials Project. Materials Data on BaMg14Ni by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1651433.
The Materials Project. Materials Data on BaMg14Ni by Materials Project. United States. doi:https://doi.org/10.17188/1651433
The Materials Project. 2017.
"Materials Data on BaMg14Ni by Materials Project". United States. doi:https://doi.org/10.17188/1651433. https://www.osti.gov/servlets/purl/1651433. Pub date:Thu May 18 00:00:00 EDT 2017
@article{osti_1651433,
title = {Materials Data on BaMg14Ni by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg14Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ni atoms to form distorted BaMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.31–3.41 Å. Both Ba–Ni bond lengths are 3.14 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ba, four Mg, and one Ni atom. There are two shorter (3.13 Å) and two longer (3.44 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.82 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba, ten Mg, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.47 Å. The Mg–Ni bond length is 3.21 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ni bond length is 3.00 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Ni is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.},
doi = {10.17188/1651433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}