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

Title: Materials Data on Ba2Ge2Se5 by Materials Project

Abstract

Ba2Ge2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.61 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.48–3.27 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ge square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinatemore » geometry to two equivalent Ba2+ and three Ge3+ atoms.« less

Publication Date:
Other Number(s):
mp-18335
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; Ba2Ge2Se5; Ba-Ge-Se
OSTI Identifier:
1193063
DOI:
https://doi.org/10.17188/1193063

Citation Formats

The Materials Project. Materials Data on Ba2Ge2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193063.
The Materials Project. Materials Data on Ba2Ge2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1193063
The Materials Project. 2020. "Materials Data on Ba2Ge2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1193063. https://www.osti.gov/servlets/purl/1193063. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1193063,
title = {Materials Data on Ba2Ge2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ge2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.61 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.48–3.27 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ge square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ge3+ atoms.},
doi = {10.17188/1193063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}