U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-13032
- 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; 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}
}