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Title: Materials Data on BaHg6 by Materials Project

Abstract

BaHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.63–3.96 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Ba and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–2.99 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.14 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.26 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.02 Å. In the fifth Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.05 Å. In the sixth Hg site, Hg is bonded inmore » a distorted pentagonal planar geometry to two equivalent Ba and three Hg atoms.« less

Publication Date:
Other Number(s):
mp-1193593
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; BaHg6; Ba-Hg
OSTI Identifier:
1749314
DOI:
https://doi.org/10.17188/1749314

Citation Formats

The Materials Project. Materials Data on BaHg6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749314.
The Materials Project. Materials Data on BaHg6 by Materials Project. United States. doi:https://doi.org/10.17188/1749314
The Materials Project. 2020. "Materials Data on BaHg6 by Materials Project". United States. doi:https://doi.org/10.17188/1749314. https://www.osti.gov/servlets/purl/1749314. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749314,
title = {Materials Data on BaHg6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.63–3.96 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Ba and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–2.99 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.14 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.26 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.02 Å. In the fifth Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.05 Å. In the sixth Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Hg atoms.},
doi = {10.17188/1749314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}