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Title: Materials Data on Nb4C3 by Materials Project

Abstract

Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing NbC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.28 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.16 Å. In the third Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Nb–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt anglesmore » are 1°. In the second C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge, corner, and face-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge, corner, and face-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°.« less

Publication Date:
Other Number(s):
mp-1220501
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; Nb4C3; C-Nb
OSTI Identifier:
1724873
DOI:
https://doi.org/10.17188/1724873

Citation Formats

The Materials Project. Materials Data on Nb4C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724873.
The Materials Project. Materials Data on Nb4C3 by Materials Project. United States. doi:https://doi.org/10.17188/1724873
The Materials Project. 2020. "Materials Data on Nb4C3 by Materials Project". United States. doi:https://doi.org/10.17188/1724873. https://www.osti.gov/servlets/purl/1724873. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724873,
title = {Materials Data on Nb4C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing NbC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.28 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.16 Å. In the third Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Nb–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ 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 Nb3+ atoms to form a mixture of edge, corner, and face-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge, corner, and face-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°.},
doi = {10.17188/1724873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}