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Title: Materials Data on Ba2Si3Ge5O18 by Materials Project

Abstract

Ba2Ge5Si3O18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 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 GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinatemore » geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228626
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; Ba2Si3Ge5O18; Ba-Ge-O-Si
OSTI Identifier:
1731889
DOI:
https://doi.org/10.17188/1731889

Citation Formats

The Materials Project. Materials Data on Ba2Si3Ge5O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731889.
The Materials Project. Materials Data on Ba2Si3Ge5O18 by Materials Project. United States. doi:https://doi.org/10.17188/1731889
The Materials Project. 2020. "Materials Data on Ba2Si3Ge5O18 by Materials Project". United States. doi:https://doi.org/10.17188/1731889. https://www.osti.gov/servlets/purl/1731889. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731889,
title = {Materials Data on Ba2Si3Ge5O18 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ge5Si3O18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 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 GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.},
doi = {10.17188/1731889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}