Materials Data on Al2VCl8 by Materials Project
VAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two VAl2Cl8 ribbons oriented in the (0, 0, 1) direction. V2+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of V–Cl bond distances ranging from 2.49–2.53 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one VCl6 octahedra and an edgeedge with one VCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one V2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one V2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one V2+ 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:
- 1274441
- Report Number(s):
- mp-568443
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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