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Title: 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°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-569458
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AlV4C3; Al-C-V
OSTI Identifier:
1275107
DOI:
10.17188/1275107

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlV4C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275107.
Persson, Kristin, & Project, Materials. Materials Data on AlV4C3 by Materials Project. United States. doi:10.17188/1275107.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlV4C3 by Materials Project". United States. doi:10.17188/1275107. https://www.osti.gov/servlets/purl/1275107. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1275107,
title = {Materials Data on AlV4C3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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}
}

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