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Title: Materials Data on BaZnGeO4 by Materials Project

Abstract

BaZnGeO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.20 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Ge4+ atom.more » In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Zn2+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-757722
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; BaZnGeO4; Ba-Ge-O-Zn
OSTI Identifier:
1290873
DOI:
10.17188/1290873

Citation Formats

The Materials Project. Materials Data on BaZnGeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290873.
The Materials Project. Materials Data on BaZnGeO4 by Materials Project. United States. doi:10.17188/1290873.
The Materials Project. 2020. "Materials Data on BaZnGeO4 by Materials Project". United States. doi:10.17188/1290873. https://www.osti.gov/servlets/purl/1290873. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290873,
title = {Materials Data on BaZnGeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZnGeO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.20 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Zn2+, and one Ge4+ atom.},
doi = {10.17188/1290873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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