U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba8Ge43 by Materials Project
Abstract
Ba8Ge43 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.54 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.48–3.88 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form distorted corner-sharing GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are two shorter (2.56 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and three Ge atoms. The Ge–Ge bond lengthmore »
- Publication Date:
- Other Number(s):
- mp-1199827
- 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; Ba8Ge43; crystal structure
- OSTI Identifier:
- 1651549
- DOI:
- https://doi.org/10.17188/1651549
Citation Formats
Materials Data on Ba8Ge43 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1651549.
Materials Data on Ba8Ge43 by Materials Project. United States. doi:https://doi.org/10.17188/1651549
2019.
"Materials Data on Ba8Ge43 by Materials Project". United States. doi:https://doi.org/10.17188/1651549. https://www.osti.gov/servlets/purl/1651549. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1651549,
title = {Materials Data on Ba8Ge43 by Materials Project},
abstractNote = {Ba8Ge43 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.54 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.48–3.88 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form distorted corner-sharing GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are two shorter (2.56 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and three Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.49 Å.},
doi = {10.17188/1651549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}