U.S. Department of EnergyOffice of Scientific and Technical Information
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
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Pr-W; Pr2WC2; crystal structure
- OSTI Identifier:
- 1274369
- DOI:
- https://doi.org/10.17188/1274369
Citation Formats
Materials Data on Pr2WC2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274369.
Materials Data on Pr2WC2 by Materials Project. United States. doi:https://doi.org/10.17188/1274369
2020.
"Materials Data on Pr2WC2 by Materials Project". United States. doi:https://doi.org/10.17188/1274369. https://www.osti.gov/servlets/purl/1274369. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1274369,
title = {Materials Data on Pr2WC2 by 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}
}