Materials Data on AlCuCl4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1681247
- Report Number(s):
- mp-1191076
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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