U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2CuCl8 by Materials Project
Abstract
Cu(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded to six Cl1- atoms to form distorted CuCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are four shorter (2.31 Å) and two longer (3.16 Å) Cu–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CuCl6 octahedra and an edgeedge with one CuCl6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Cl bond distances ranging from 2.10–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
- Publication Date:
- Other Number(s):
- mp-23434
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Cl-Cu; Al2CuCl8; crystal structure
- OSTI Identifier:
- 1199508
- DOI:
- https://doi.org/10.17188/1199508
Citation Formats
Materials Data on Al2CuCl8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199508.
Materials Data on Al2CuCl8 by Materials Project. United States. doi:https://doi.org/10.17188/1199508
2020.
"Materials Data on Al2CuCl8 by Materials Project". United States. doi:https://doi.org/10.17188/1199508. https://www.osti.gov/servlets/purl/1199508. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1199508,
title = {Materials Data on Al2CuCl8 by Materials Project},
abstractNote = {Cu(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded to six Cl1- atoms to form distorted CuCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are four shorter (2.31 Å) and two longer (3.16 Å) Cu–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CuCl6 octahedra and an edgeedge with one CuCl6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Cl bond distances ranging from 2.10–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1199508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}