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Title: Materials Data on Ba2Cu2HgO6 by Materials Project

Abstract

Ba2Cu2HgO6 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Cu2HgO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In themore » second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.« less

Publication Date:
Other Number(s):
mvc-13032
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; Ba2Cu2HgO6; Ba-Cu-Hg-O
OSTI Identifier:
1318714
DOI:
https://doi.org/10.17188/1318714

Citation Formats

The Materials Project. Materials Data on Ba2Cu2HgO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318714.
The Materials Project. Materials Data on Ba2Cu2HgO6 by Materials Project. United States. doi:https://doi.org/10.17188/1318714
The Materials Project. 2020. "Materials Data on Ba2Cu2HgO6 by Materials Project". United States. doi:https://doi.org/10.17188/1318714. https://www.osti.gov/servlets/purl/1318714. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318714,
title = {Materials Data on Ba2Cu2HgO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu2HgO6 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Cu2HgO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.},
doi = {10.17188/1318714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}