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Title: Materials Data on Ba2Si3GeO10 by Materials Project

Abstract

Ba2GeSi3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atomsmore » to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. There are ten 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 2-coordinate geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228564
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; Ba2Si3GeO10; Ba-Ge-O-Si
OSTI Identifier:
1652135
DOI:
https://doi.org/10.17188/1652135

Citation Formats

The Materials Project. Materials Data on Ba2Si3GeO10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652135.
The Materials Project. Materials Data on Ba2Si3GeO10 by Materials Project. United States. doi:https://doi.org/10.17188/1652135
The Materials Project. 2019. "Materials Data on Ba2Si3GeO10 by Materials Project". United States. doi:https://doi.org/10.17188/1652135. https://www.osti.gov/servlets/purl/1652135. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1652135,
title = {Materials Data on Ba2Si3GeO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GeSi3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. There are ten 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 2-coordinate geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ge4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms.},
doi = {10.17188/1652135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}