U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaGe2 by Materials Project
Abstract
BaGe2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded to twelve Ge atoms to form a mixture of edge and face-sharing BaGe12 cuboctahedra. There are four shorter (3.47 Å) and eight longer (3.63 Å) Ba–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longermore »
- Publication Date:
- Other Number(s):
- mp-2611
- 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; BaGe2; crystal structure
- OSTI Identifier:
- 1201105
- DOI:
- https://doi.org/10.17188/1201105
Citation Formats
Materials Data on BaGe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201105.
Materials Data on BaGe2 by Materials Project. United States. doi:https://doi.org/10.17188/1201105
2020.
"Materials Data on BaGe2 by Materials Project". United States. doi:https://doi.org/10.17188/1201105. https://www.osti.gov/servlets/purl/1201105. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1201105,
title = {Materials Data on BaGe2 by Materials Project},
abstractNote = {BaGe2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded to twelve Ge atoms to form a mixture of edge and face-sharing BaGe12 cuboctahedra. There are four shorter (3.47 Å) and eight longer (3.63 Å) Ba–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths.},
doi = {10.17188/1201105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}