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Title: Materials Data on Ba2Ge2Te5 by Materials Project

Abstract

Ba2Ge2Te5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.54–3.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–4.05 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.64–2.67 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.65 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ andmore » two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-17885
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; Ba2Ge2Te5; Ba-Ge-Te
OSTI Identifier:
1192750
DOI:
10.17188/1192750

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Ge2Te5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192750.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Ge2Te5 by Materials Project. United States. doi:10.17188/1192750.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Ge2Te5 by Materials Project". United States. doi:10.17188/1192750. https://www.osti.gov/servlets/purl/1192750. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192750,
title = {Materials Data on Ba2Ge2Te5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Ge2Te5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.54–3.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–4.05 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.64–2.67 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.65 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom.},
doi = {10.17188/1192750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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