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Title: Materials Data on Nb4AlC3 by Materials Project

Abstract

Nb4AlC3 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 Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+2.25+ site, Nb+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

Publication Date:
Other Number(s):
mp-3103
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; Nb4AlC3; Al-C-Nb
OSTI Identifier:
1205360
DOI:
10.17188/1205360

Citation Formats

The Materials Project. Materials Data on Nb4AlC3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1205360.
The Materials Project. Materials Data on Nb4AlC3 by Materials Project. United States. doi:10.17188/1205360.
The Materials Project. 2017. "Materials Data on Nb4AlC3 by Materials Project". United States. doi:10.17188/1205360. https://www.osti.gov/servlets/purl/1205360. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1205360,
title = {Materials Data on Nb4AlC3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4AlC3 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 Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+2.25+ site, Nb+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb+2.25+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1205360},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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