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Title: Materials Data on AlCuCl4 by Materials Project

Abstract

CuAlCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent AlCl4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. There are one shorter (2.17 Å) and three longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1191076
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; AlCuCl4; Al-Cl-Cu
OSTI Identifier:
1681247
DOI:
https://doi.org/10.17188/1681247

Citation Formats

The Materials Project. Materials Data on AlCuCl4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681247.
The Materials Project. Materials Data on AlCuCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1681247
The Materials Project. 2019. "Materials Data on AlCuCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1681247. https://www.osti.gov/servlets/purl/1681247. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681247,
title = {Materials Data on AlCuCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAlCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent AlCl4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. There are one shorter (2.17 Å) and three longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom.},
doi = {10.17188/1681247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}