DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on La13Hg58 by Materials Project

Abstract

La13Hg58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.96 Å. In the second La site, La is bonded in a 9-coordinate geometry to fifteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.36–3.84 Å. In the third La site, La is bonded in a 6-coordinate geometry to thirteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.35–3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.45–3.67 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.90–3.07 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.89–3.23 Å. In the third Hgmore » site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.03 Å. In the fourth Hg site, Hg is bonded to two equivalent La and ten Hg atoms to form distorted face-sharing HgLa2Hg10 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.10–3.26 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.90–3.22 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to three La and six Hg atoms. There are two shorter (2.94 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to three La and five Hg atoms. There are one shorter (3.15 Å) and one longer (3.23 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the ninth Hg site, Hg is bonded in a 9-coordinate geometry to three La and six Hg atoms. There are one shorter (3.01 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 11-coordinate geometry to five La and six equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent La and six equivalent Hg atoms. In the twelfth Hg site, Hg is bonded to three equivalent La and nine Hg atoms to form face-sharing HgLa3Hg9 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1205088
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; La13Hg58; Hg-La
OSTI Identifier:
1740490
DOI:
https://doi.org/10.17188/1740490

Citation Formats

The Materials Project. Materials Data on La13Hg58 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1740490.
The Materials Project. Materials Data on La13Hg58 by Materials Project. United States. doi:https://doi.org/10.17188/1740490
The Materials Project. 2019. "Materials Data on La13Hg58 by Materials Project". United States. doi:https://doi.org/10.17188/1740490. https://www.osti.gov/servlets/purl/1740490. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1740490,
title = {Materials Data on La13Hg58 by Materials Project},
author = {The Materials Project},
abstractNote = {La13Hg58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.96 Å. In the second La site, La is bonded in a 9-coordinate geometry to fifteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.36–3.84 Å. In the third La site, La is bonded in a 6-coordinate geometry to thirteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.35–3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.45–3.67 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.90–3.07 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.89–3.23 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.03 Å. In the fourth Hg site, Hg is bonded to two equivalent La and ten Hg atoms to form distorted face-sharing HgLa2Hg10 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.10–3.26 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.90–3.22 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to three La and six Hg atoms. There are two shorter (2.94 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to three La and five Hg atoms. There are one shorter (3.15 Å) and one longer (3.23 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the ninth Hg site, Hg is bonded in a 9-coordinate geometry to three La and six Hg atoms. There are one shorter (3.01 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 11-coordinate geometry to five La and six equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent La and six equivalent Hg atoms. In the twelfth Hg site, Hg is bonded to three equivalent La and nine Hg atoms to form face-sharing HgLa3Hg9 cuboctahedra.},
doi = {10.17188/1740490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}