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Title: Materials Data on Zr2Al3C4 by Materials Project

Abstract

Zr2Al3C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine equivalent ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.50 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atomsmore » to form edge-sharing CZr6 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-567748
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; Zr2Al3C4; Al-C-Zr
OSTI Identifier:
1274025
DOI:
https://doi.org/10.17188/1274025

Citation Formats

The Materials Project. Materials Data on Zr2Al3C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274025.
The Materials Project. Materials Data on Zr2Al3C4 by Materials Project. United States. doi:https://doi.org/10.17188/1274025
The Materials Project. 2020. "Materials Data on Zr2Al3C4 by Materials Project". United States. doi:https://doi.org/10.17188/1274025. https://www.osti.gov/servlets/purl/1274025. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274025,
title = {Materials Data on Zr2Al3C4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Al3C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine equivalent ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.50 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.},
doi = {10.17188/1274025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}