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Title: Materials Data on Ba2LaCu2HgO7 by Materials Project

Abstract

Ba2LaCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.56 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.78 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eightmore » OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1214663
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; Ba2LaCu2HgO7; Ba-Cu-Hg-La-O
OSTI Identifier:
1729414
DOI:
https://doi.org/10.17188/1729414

Citation Formats

The Materials Project. Materials Data on Ba2LaCu2HgO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729414.
The Materials Project. Materials Data on Ba2LaCu2HgO7 by Materials Project. United States. doi:https://doi.org/10.17188/1729414
The Materials Project. 2020. "Materials Data on Ba2LaCu2HgO7 by Materials Project". United States. doi:https://doi.org/10.17188/1729414. https://www.osti.gov/servlets/purl/1729414. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729414,
title = {Materials Data on Ba2LaCu2HgO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.56 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.78 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eight OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1729414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}