U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlV4C3 by Materials Project
Abstract
V4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V4C3 sheet, there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.00 Å. In the second V+2.25+ site, V+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°.
- Publication Date:
- Other Number(s):
- mp-569458
- 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-C-V; AlV4C3; crystal structure
- OSTI Identifier:
- 1275107
- DOI:
- https://doi.org/10.17188/1275107
Citation Formats
Materials Data on AlV4C3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275107.
Materials Data on AlV4C3 by Materials Project. United States. doi:https://doi.org/10.17188/1275107
2020.
"Materials Data on AlV4C3 by Materials Project". United States. doi:https://doi.org/10.17188/1275107. https://www.osti.gov/servlets/purl/1275107. Pub date:Sun Jul 19 20:00:00 EDT 2020
@article{osti_1275107,
title = {Materials Data on AlV4C3 by Materials Project},
abstractNote = {V4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V4C3 sheet, there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.00 Å. In the second V+2.25+ site, V+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1275107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}