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

Title: Materials Data on Pr11Hg45 by Materials Project

Abstract

Pr11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.45 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.91 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.40 Å) and twelve longer (3.50 Å) Pr–Hg bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.45–3.66 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.25–3.75 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Pr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.25 Å. In the secondmore » Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Pr atoms. In the third Hg site, Hg is bonded in a 9-coordinate geometry to three Pr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.91–3.07 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four Pr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.85–3.05 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and five Hg atoms. There are one shorter (3.12 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Pr and eight Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Pr and eight Hg atoms. There are one shorter (3.03 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. All Hg–Pr bond lengths are 3.58 Å. There are three shorter (3.11 Å) and one longer (3.37 Å) Hg–Hg bond lengths.« less

Publication Date:
Other Number(s):
mp-1199872
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; Pr11Hg45; Hg-Pr
OSTI Identifier:
1726923
DOI:
https://doi.org/10.17188/1726923

Citation Formats

The Materials Project. Materials Data on Pr11Hg45 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726923.
The Materials Project. Materials Data on Pr11Hg45 by Materials Project. United States. doi:https://doi.org/10.17188/1726923
The Materials Project. 2020. "Materials Data on Pr11Hg45 by Materials Project". United States. doi:https://doi.org/10.17188/1726923. https://www.osti.gov/servlets/purl/1726923. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1726923,
title = {Materials Data on Pr11Hg45 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.45 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.22–3.91 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.40 Å) and twelve longer (3.50 Å) Pr–Hg bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.45–3.66 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Pr–Hg bond distances ranging from 3.25–3.75 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Pr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.25 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Pr atoms. In the third Hg site, Hg is bonded in a 9-coordinate geometry to three Pr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.91–3.07 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. There are two shorter (2.95 Å) and two longer (3.10 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four Pr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.85–3.05 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and five Hg atoms. There are one shorter (3.12 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Pr and eight Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Pr and eight Hg atoms. There are one shorter (3.03 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Pr and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Pr and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four Pr and four Hg atoms. All Hg–Pr bond lengths are 3.58 Å. There are three shorter (3.11 Å) and one longer (3.37 Å) Hg–Hg bond lengths.},
doi = {10.17188/1726923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}