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Title: Materials Data on Zr2Al3C5 by Materials Project

Abstract

Zr2Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded to six C+3.40- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC6 octahedra, edges with three equivalent AlC6 octahedra, and edges with nine equivalent ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are three shorter (2.33 Å) and three longer (2.36 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.40- atoms to form distorted AlC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent CAl6C pentagonal bipyramids, edges with three equivalent ZrC6 octahedra, and edges with six equivalent AlC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (2.10 Å) and three longer (2.47 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six equivalent C+3.40- atoms. All Al–C bond lengths are 2.04 Å. There are three inequivalent C+3.40- sites. In the first C+3.40- site, C+3.40- is bonded to six Al3+ and one C+3.40- atom to form distorted CAl6C pentagonal bipyramids that share corners with threemore » equivalent AlC6 octahedra, corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl6C pentagonal bipyramids, edges with three equivalent CZr3Al3 octahedra, edges with six equivalent CAl6C pentagonal bipyramids, and a faceface with one CAl6C pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–49°. The C–C bond length is 1.59 Å. In the second C+3.40- site, C+3.40- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl6C pentagonal bipyramids, edges with nine CZr3Al3 octahedra, and edges with three equivalent CAl6C pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third C+3.40- site, C+3.40- is bonded to six equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.« less

Publication Date:
Other Number(s):
mp-571402
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; Zr2Al3C5; Al-C-Zr
OSTI Identifier:
1276236
DOI:
10.17188/1276236

Citation Formats

The Materials Project. Materials Data on Zr2Al3C5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276236.
The Materials Project. Materials Data on Zr2Al3C5 by Materials Project. United States. doi:10.17188/1276236.
The Materials Project. 2020. "Materials Data on Zr2Al3C5 by Materials Project". United States. doi:10.17188/1276236. https://www.osti.gov/servlets/purl/1276236. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276236,
title = {Materials Data on Zr2Al3C5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded to six C+3.40- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC6 octahedra, edges with three equivalent AlC6 octahedra, and edges with nine equivalent ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are three shorter (2.33 Å) and three longer (2.36 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.40- atoms to form distorted AlC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent CAl6C pentagonal bipyramids, edges with three equivalent ZrC6 octahedra, and edges with six equivalent AlC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (2.10 Å) and three longer (2.47 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six equivalent C+3.40- atoms. All Al–C bond lengths are 2.04 Å. There are three inequivalent C+3.40- sites. In the first C+3.40- site, C+3.40- is bonded to six Al3+ and one C+3.40- atom to form distorted CAl6C pentagonal bipyramids that share corners with three equivalent AlC6 octahedra, corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl6C pentagonal bipyramids, edges with three equivalent CZr3Al3 octahedra, edges with six equivalent CAl6C pentagonal bipyramids, and a faceface with one CAl6C pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–49°. The C–C bond length is 1.59 Å. In the second C+3.40- site, C+3.40- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl6C pentagonal bipyramids, edges with nine CZr3Al3 octahedra, and edges with three equivalent CAl6C pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third C+3.40- site, C+3.40- is bonded to six equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1276236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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