U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg6ZrB by Materials Project
Abstract
Mg6ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.23 Å. There are one shorter (3.01 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form a mixture of face and corner-sharing MgMg10Zr2 cuboctahedra. There are two shorter (2.96 Å) and four longer (2.97 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a single-bond geometry to six Mg and one B atom. There are one shorter (3.10 Å) and one longer (3.25 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.61 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. Zr is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent B atoms. Both Zr–B bond lengths are 2.57 Å. B is bonded in a 4-coordinate geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1022468
- 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; Mg6ZrB; B-Mg-Zr
- OSTI Identifier:
- 1675489
- DOI:
- https://doi.org/10.17188/1675489
Citation Formats
The Materials Project. Materials Data on Mg6ZrB by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1675489.
The Materials Project. Materials Data on Mg6ZrB by Materials Project. United States. doi:https://doi.org/10.17188/1675489
The Materials Project. 2017.
"Materials Data on Mg6ZrB by Materials Project". United States. doi:https://doi.org/10.17188/1675489. https://www.osti.gov/servlets/purl/1675489. Pub date:Sun Apr 16 00:00:00 EDT 2017
@article{osti_1675489,
title = {Materials Data on Mg6ZrB by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.23 Å. There are one shorter (3.01 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form a mixture of face and corner-sharing MgMg10Zr2 cuboctahedra. There are two shorter (2.96 Å) and four longer (2.97 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a single-bond geometry to six Mg and one B atom. There are one shorter (3.10 Å) and one longer (3.25 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.61 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. Zr is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent B atoms. Both Zr–B bond lengths are 2.57 Å. B is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Zr atoms.},
doi = {10.17188/1675489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}