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Title: Materials Data on Ba3In2O6 by Materials Project

Abstract

Ba3In2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.17 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-20352
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; Ba3In2O6; Ba-In-O
OSTI Identifier:
1195476
DOI:
https://doi.org/10.17188/1195476

Citation Formats

The Materials Project. Materials Data on Ba3In2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195476.
The Materials Project. Materials Data on Ba3In2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1195476
The Materials Project. 2020. "Materials Data on Ba3In2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1195476. https://www.osti.gov/servlets/purl/1195476. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1195476,
title = {Materials Data on Ba3In2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3In2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.17 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms.},
doi = {10.17188/1195476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}