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Title: Materials Data on Ba2ZnO3 by Materials Project

Abstract

Ba2ZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, a cornercorner with one ZnO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent ZnO4 tetrahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the thirdmore » O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17911
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; Ba2ZnO3; Ba-O-Zn
OSTI Identifier:
1192770
DOI:
https://doi.org/10.17188/1192770

Citation Formats

The Materials Project. Materials Data on Ba2ZnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192770.
The Materials Project. Materials Data on Ba2ZnO3 by Materials Project. United States. doi:https://doi.org/10.17188/1192770
The Materials Project. 2020. "Materials Data on Ba2ZnO3 by Materials Project". United States. doi:https://doi.org/10.17188/1192770. https://www.osti.gov/servlets/purl/1192770. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192770,
title = {Materials Data on Ba2ZnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, a cornercorner with one ZnO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent ZnO4 tetrahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ and one Zn2+ atom.},
doi = {10.17188/1192770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}