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Title: Materials Data on AlHg2SbCl4 by Materials Project

Abstract

Hg2AlSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.76 Å. There are two shorter (3.30 Å) and two longer (3.45 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent AlCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.27–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1-more » atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.31 Å) and two longer (3.41 Å) Hg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-568001
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; AlHg2SbCl4; Al-Cl-Hg-Sb
OSTI Identifier:
1274172
DOI:
10.17188/1274172

Citation Formats

The Materials Project. Materials Data on AlHg2SbCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274172.
The Materials Project. Materials Data on AlHg2SbCl4 by Materials Project. United States. doi:10.17188/1274172.
The Materials Project. 2020. "Materials Data on AlHg2SbCl4 by Materials Project". United States. doi:10.17188/1274172. https://www.osti.gov/servlets/purl/1274172. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274172,
title = {Materials Data on AlHg2SbCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2AlSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.76 Å. There are two shorter (3.30 Å) and two longer (3.45 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent AlCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.27–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.31 Å) and two longer (3.41 Å) Hg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom.},
doi = {10.17188/1274172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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