DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zr2Al3C4 by Materials Project

Abstract

Zr2Al3C4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr2Al2C3 sheet oriented in the (0, 0, 1) direction and one Zr2Al4C5 sheet oriented in the (0, 0, 1) direction. In the Zr2Al2C3 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.53 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the Zr2Al4C5 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.39 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded inmore » a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six C4- atoms. There are three shorter (2.11 Å) and three longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent CZr3Al3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to six Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215737
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr2Al3C4; Al-C-Zr
OSTI Identifier:
1748565
DOI:
https://doi.org/10.17188/1748565

Citation Formats

The Materials Project. Materials Data on Zr2Al3C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748565.
The Materials Project. Materials Data on Zr2Al3C4 by Materials Project. United States. doi:https://doi.org/10.17188/1748565
The Materials Project. 2020. "Materials Data on Zr2Al3C4 by Materials Project". United States. doi:https://doi.org/10.17188/1748565. https://www.osti.gov/servlets/purl/1748565. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748565,
title = {Materials Data on Zr2Al3C4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Al3C4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr2Al2C3 sheet oriented in the (0, 0, 1) direction and one Zr2Al4C5 sheet oriented in the (0, 0, 1) direction. In the Zr2Al2C3 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.53 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the Zr2Al4C5 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.39 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six C4- atoms. There are three shorter (2.11 Å) and three longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent CZr3Al3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to six Al3+ atoms.},
doi = {10.17188/1748565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}