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Title: Materials Data on VCrC by Materials Project

Abstract

VCrC is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of V–C bond distances ranging from 1.99–2.03 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Cr–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent V2+ and four equivalent Cr2+ atoms to form CV2Cr4 octahedra that share corners with eight CV2Cr4 octahedra and edges with two equivalent CV4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second C4- site, C4- is bonded to four equivalent V2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing CV4Cr2 octahedra. The corner-sharing octahedral tilt angles are 51°.

Authors:
Publication Date:
Other Number(s):
mp-1216390
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; VCrC; C-Cr-V
OSTI Identifier:
1719673
DOI:
https://doi.org/10.17188/1719673

Citation Formats

The Materials Project. Materials Data on VCrC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719673.
The Materials Project. Materials Data on VCrC by Materials Project. United States. doi:https://doi.org/10.17188/1719673
The Materials Project. 2020. "Materials Data on VCrC by Materials Project". United States. doi:https://doi.org/10.17188/1719673. https://www.osti.gov/servlets/purl/1719673. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1719673,
title = {Materials Data on VCrC by Materials Project},
author = {The Materials Project},
abstractNote = {VCrC is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of V–C bond distances ranging from 1.99–2.03 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Cr–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent V2+ and four equivalent Cr2+ atoms to form CV2Cr4 octahedra that share corners with eight CV2Cr4 octahedra and edges with two equivalent CV4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second C4- site, C4- is bonded to four equivalent V2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing CV4Cr2 octahedra. The corner-sharing octahedral tilt angles are 51°.},
doi = {10.17188/1719673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}