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Title: Materials Data on Pr2WC2 by Materials Project

Abstract

Pr2WC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Pr–C bond distances ranging from 2.52–2.69 Å. W2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing WC4 trigonal pyramids. There are two shorter (2.08 Å) and two longer (2.16 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. In the second C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 33–54°.

Publication Date:
Other Number(s):
mp-568326
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; Pr2WC2; C-Pr-W
OSTI Identifier:
1274369
DOI:
10.17188/1274369

Citation Formats

The Materials Project. Materials Data on Pr2WC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274369.
The Materials Project. Materials Data on Pr2WC2 by Materials Project. United States. doi:10.17188/1274369.
The Materials Project. 2020. "Materials Data on Pr2WC2 by Materials Project". United States. doi:10.17188/1274369. https://www.osti.gov/servlets/purl/1274369. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1274369,
title = {Materials Data on Pr2WC2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2WC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Pr–C bond distances ranging from 2.52–2.69 Å. W2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing WC4 trigonal pyramids. There are two shorter (2.08 Å) and two longer (2.16 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. In the second C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 33–54°.},
doi = {10.17188/1274369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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