U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2GeO4 by Materials Project
Abstract
Ba2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.80 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one BaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.57–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra and an edgeedge with one BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is one shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-779880
- 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; Ba2GeO4; Ba-Ge-O
- OSTI Identifier:
- 1306579
- DOI:
- https://doi.org/10.17188/1306579
Citation Formats
The Materials Project. Materials Data on Ba2GeO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306579.
The Materials Project. Materials Data on Ba2GeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1306579
The Materials Project. 2020.
"Materials Data on Ba2GeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1306579. https://www.osti.gov/servlets/purl/1306579. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306579,
title = {Materials Data on Ba2GeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.80 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one BaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.57–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra and an edgeedge with one BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form corner-sharing OBa3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom.},
doi = {10.17188/1306579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}