U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaGe4O9 by Materials Project
Abstract
BaGe4O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.77 Å) and two longer (1.81 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. Theremore »
- Publication Date:
- Other Number(s):
- mp-3848
- 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-O; BaGe4O9; crystal structure
- OSTI Identifier:
- 1207527
- DOI:
- https://doi.org/10.17188/1207527
Citation Formats
Materials Data on BaGe4O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207527.
Materials Data on BaGe4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1207527
2020.
"Materials Data on BaGe4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1207527. https://www.osti.gov/servlets/purl/1207527. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1207527,
title = {Materials Data on BaGe4O9 by Materials Project},
abstractNote = {BaGe4O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.77 Å) and two longer (1.81 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms.},
doi = {10.17188/1207527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}