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Title: Materials Data on Ba2Ti(GeO4)2 by Materials Project

Abstract

Ba2TiGe2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6289
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; Ba2Ti(GeO4)2; Ba-Ge-O-Ti
OSTI Identifier:
1278949
DOI:
10.17188/1278949

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Ti(GeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278949.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Ti(GeO4)2 by Materials Project. United States. doi:10.17188/1278949.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Ti(GeO4)2 by Materials Project". United States. doi:10.17188/1278949. https://www.osti.gov/servlets/purl/1278949. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278949,
title = {Materials Data on Ba2Ti(GeO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2TiGe2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.},
doi = {10.17188/1278949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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