skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaAl2(GeO4)2 by Materials Project

Abstract

BaAl2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.23 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. 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 four AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 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 four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are eight inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556178
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaAl2(GeO4)2; Al-Ba-Ge-O
OSTI Identifier:
1269213
DOI:
10.17188/1269213

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaAl2(GeO4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269213.
Persson, Kristin, & Project, Materials. Materials Data on BaAl2(GeO4)2 by Materials Project. United States. doi:10.17188/1269213.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on BaAl2(GeO4)2 by Materials Project". United States. doi:10.17188/1269213. https://www.osti.gov/servlets/purl/1269213. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1269213,
title = {Materials Data on BaAl2(GeO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaAl2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.23 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. 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 four AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 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 four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Ge4+ atom.},
doi = {10.17188/1269213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

Dataset:

Save / Share: