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Title: Materials Data on Ba2ZrO4 by Materials Project

Abstract

Ba2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.01 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

Publication Date:
Other Number(s):
mp-8335
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; Ba2ZrO4; Ba-O-Zr
OSTI Identifier:
1308042
DOI:
https://doi.org/10.17188/1308042

Citation Formats

The Materials Project. Materials Data on Ba2ZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308042.
The Materials Project. Materials Data on Ba2ZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1308042
The Materials Project. 2020. "Materials Data on Ba2ZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1308042. https://www.osti.gov/servlets/purl/1308042. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308042,
title = {Materials Data on Ba2ZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.01 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1308042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}