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

Title: Materials Data on ZrTaC2 by Materials Project

Abstract

ZrTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.34 Å. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–C bond lengths are 2.25 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Ta5+ atoms to form a mixture of corner and edge-sharing CZr3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1215219
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; ZrTaC2; C-Ta-Zr
OSTI Identifier:
1662598
DOI:
https://doi.org/10.17188/1662598

Citation Formats

The Materials Project. Materials Data on ZrTaC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662598.
The Materials Project. Materials Data on ZrTaC2 by Materials Project. United States. doi:https://doi.org/10.17188/1662598
The Materials Project. 2020. "Materials Data on ZrTaC2 by Materials Project". United States. doi:https://doi.org/10.17188/1662598. https://www.osti.gov/servlets/purl/1662598. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1662598,
title = {Materials Data on ZrTaC2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.34 Å. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–C bond lengths are 2.25 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Ta5+ atoms to form a mixture of corner and edge-sharing CZr3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1662598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}