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Title: Materials Data on Ba6Cu3Hg3O13 by Materials Project

Abstract

Ba6Cu3Hg3O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.75 Å) Hg–O bondmore » lengths. In the second Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.72 Å) Hg–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228333
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; Ba6Cu3Hg3O13; Ba-Cu-Hg-O
OSTI Identifier:
1691064
DOI:
https://doi.org/10.17188/1691064

Citation Formats

The Materials Project. Materials Data on Ba6Cu3Hg3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691064.
The Materials Project. Materials Data on Ba6Cu3Hg3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1691064
The Materials Project. 2020. "Materials Data on Ba6Cu3Hg3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1691064. https://www.osti.gov/servlets/purl/1691064. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1691064,
title = {Materials Data on Ba6Cu3Hg3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Cu3Hg3O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.75 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.72 Å) Hg–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.67+ atoms.},
doi = {10.17188/1691064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}