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Title: Materials Data on UHg4(AsCl3)2 by Materials Project

Abstract

UHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with two equivalent HgAs2Cl4 octahedra and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of U–Cl bond distances ranging from 2.58–2.62 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with two equivalent UCl6 octahedra, an edgeedge with one UCl6 octahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.50 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are one shorter (3.17 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.57 Å) and one longermore » (2.58 Å) Hg–As bond lengths. There are one shorter (3.38 Å) and one longer (3.53 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are one shorter (3.40 Å) and one longer (3.50 Å) Hg–Cl bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two Hg2+ atoms.« less

Publication Date:
Other Number(s):
mp-570252
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; UHg4(AsCl3)2; As-Cl-Hg-U
OSTI Identifier:
1275603
DOI:
https://doi.org/10.17188/1275603

Citation Formats

The Materials Project. Materials Data on UHg4(AsCl3)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1275603.
The Materials Project. Materials Data on UHg4(AsCl3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1275603
The Materials Project. 2014. "Materials Data on UHg4(AsCl3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1275603. https://www.osti.gov/servlets/purl/1275603. Pub date:Sat Feb 22 00:00:00 EST 2014
@article{osti_1275603,
title = {Materials Data on UHg4(AsCl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with two equivalent HgAs2Cl4 octahedra and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of U–Cl bond distances ranging from 2.58–2.62 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with two equivalent UCl6 octahedra, an edgeedge with one UCl6 octahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.50 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are one shorter (3.17 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Hg–As bond lengths. There are one shorter (3.38 Å) and one longer (3.53 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are one shorter (3.40 Å) and one longer (3.50 Å) Hg–Cl bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two Hg2+ atoms.},
doi = {10.17188/1275603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}