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Title: Materials Data on Ba2CuHgO4 by Materials Project

Abstract

HgBa2CuO4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.95 Å) Ba–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-6562
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; Ba2CuHgO4; Ba-Cu-Hg-O
OSTI Identifier:
1281336
DOI:
https://doi.org/10.17188/1281336

Citation Formats

The Materials Project. Materials Data on Ba2CuHgO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281336.
The Materials Project. Materials Data on Ba2CuHgO4 by Materials Project. United States. doi:https://doi.org/10.17188/1281336
The Materials Project. 2020. "Materials Data on Ba2CuHgO4 by Materials Project". United States. doi:https://doi.org/10.17188/1281336. https://www.osti.gov/servlets/purl/1281336. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1281336,
title = {Materials Data on Ba2CuHgO4 by Materials Project},
author = {The Materials Project},
abstractNote = {HgBa2CuO4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.95 Å) Ba–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1281336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}