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

Title: Materials Data on Zr3Al3C5 by Materials Project

Abstract

Zr3Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two AlC sheets oriented in the (0, 0, 1) direction and two Zr3(AlC2)2 sheets oriented in the (0, 0, 1) direction. In each AlC sheet, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.91 Å. C4- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In each Zr3(AlC2)2 sheet, there are two inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.37 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.29 Å) and three longer (2.59 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 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinatemore » geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-570156
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; Zr3Al3C5; Al-C-Zr
OSTI Identifier:
1275548
DOI:
https://doi.org/10.17188/1275548

Citation Formats

The Materials Project. Materials Data on Zr3Al3C5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275548.
The Materials Project. Materials Data on Zr3Al3C5 by Materials Project. United States. doi:https://doi.org/10.17188/1275548
The Materials Project. 2020. "Materials Data on Zr3Al3C5 by Materials Project". United States. doi:https://doi.org/10.17188/1275548. https://www.osti.gov/servlets/purl/1275548. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275548,
title = {Materials Data on Zr3Al3C5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two AlC sheets oriented in the (0, 0, 1) direction and two Zr3(AlC2)2 sheets oriented in the (0, 0, 1) direction. In each AlC sheet, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.91 Å. C4- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In each Zr3(AlC2)2 sheet, there are two inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.37 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.29 Å) and three longer (2.59 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 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1275548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}