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Title: Materials Data on Ba2CuGe2O7 by Materials Project

Abstract

Ba2CuGe2O7 crystallizes in the tetragonal P-42_1m 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 2.71–3.12 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Cu–O bond lengths are 1.97 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ge4+ 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 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-22067
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; Ba2CuGe2O7; Ba-Cu-Ge-O
OSTI Identifier:
1197329
DOI:
https://doi.org/10.17188/1197329

Citation Formats

The Materials Project. Materials Data on Ba2CuGe2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197329.
The Materials Project. Materials Data on Ba2CuGe2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1197329
The Materials Project. 2020. "Materials Data on Ba2CuGe2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1197329. https://www.osti.gov/servlets/purl/1197329. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197329,
title = {Materials Data on Ba2CuGe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CuGe2O7 crystallizes in the tetragonal P-42_1m 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 2.71–3.12 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Cu–O bond lengths are 1.97 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ge4+ 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 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.},
doi = {10.17188/1197329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}