DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba4Cu3SeO6 by Materials Project

Abstract

Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Se2- and six equivalent O2- atoms to form a mixture of corner and face-sharing BaSe2O6 hexagonal bipyramids. Both Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:
Other Number(s):
mp-1147645
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; Ba4Cu3SeO6; Ba-Cu-O-Se
OSTI Identifier:
1686528
DOI:
https://doi.org/10.17188/1686528

Citation Formats

The Materials Project. Materials Data on Ba4Cu3SeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686528.
The Materials Project. Materials Data on Ba4Cu3SeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1686528
The Materials Project. 2020. "Materials Data on Ba4Cu3SeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1686528. https://www.osti.gov/servlets/purl/1686528. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686528,
title = {Materials Data on Ba4Cu3SeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Se2- and six equivalent O2- atoms to form a mixture of corner and face-sharing BaSe2O6 hexagonal bipyramids. Both Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1686528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}