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Title: Materials Data on Zr4WC5 by Materials Project

Abstract

Zr4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.33 Å) and three longer (2.37 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. W6+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–C bond lengths are 2.23 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture ofmore » corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent W6+ atoms to form a mixture of corner and edge-sharing CZr3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1215364
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; Zr4WC5; C-W-Zr
OSTI Identifier:
1731751
DOI:
https://doi.org/10.17188/1731751

Citation Formats

The Materials Project. Materials Data on Zr4WC5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731751.
The Materials Project. Materials Data on Zr4WC5 by Materials Project. United States. doi:https://doi.org/10.17188/1731751
The Materials Project. 2020. "Materials Data on Zr4WC5 by Materials Project". United States. doi:https://doi.org/10.17188/1731751. https://www.osti.gov/servlets/purl/1731751. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1731751,
title = {Materials Data on Zr4WC5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.33 Å) and three longer (2.37 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. W6+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–C bond lengths are 2.23 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent W6+ atoms to form a mixture of corner and edge-sharing CZr3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1731751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}