U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba5Mg18Ge13 by Materials Project
Abstract
Ba5Mg18Ge13 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to nine Mg and six equivalent Ge atoms. There are six shorter (3.70 Å) and three longer (3.74 Å) Ba–Mg bond lengths. All Ba–Ge bond lengths are 3.47 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to eight Mg and eight Ge atoms. There are a spread of Ba–Mg bond distances ranging from 3.63–3.87 Å. There are a spread of Ba–Ge bond distances ranging from 3.28–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Ge atoms. There are one shorter (2.78 Å) and four longer (3.20 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.87 Å. In the third Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of corner, edge, andmore »
- Publication Date:
- Other Number(s):
- mp-1228121
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ge-Mg; Ba5Mg18Ge13; crystal structure
- OSTI Identifier:
- 1733095
- DOI:
- https://doi.org/10.17188/1733095
Citation Formats
Materials Data on Ba5Mg18Ge13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733095.
Materials Data on Ba5Mg18Ge13 by Materials Project. United States. doi:https://doi.org/10.17188/1733095
2020.
"Materials Data on Ba5Mg18Ge13 by Materials Project". United States. doi:https://doi.org/10.17188/1733095. https://www.osti.gov/servlets/purl/1733095. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1733095,
title = {Materials Data on Ba5Mg18Ge13 by Materials Project},
abstractNote = {Ba5Mg18Ge13 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to nine Mg and six equivalent Ge atoms. There are six shorter (3.70 Å) and three longer (3.74 Å) Ba–Mg bond lengths. All Ba–Ge bond lengths are 3.47 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to eight Mg and eight Ge atoms. There are a spread of Ba–Mg bond distances ranging from 3.63–3.87 Å. There are a spread of Ba–Ge bond distances ranging from 3.28–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Ge atoms. There are one shorter (2.78 Å) and four longer (3.20 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.87 Å. In the third Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.78–2.88 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.72–2.78 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four Mg, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms.},
doi = {10.17188/1733095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}