U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrP by Materials Project
Abstract
ZrP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six P3- atoms to form a mixture of edge, face, and corner-sharing ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.59 Å) and three longer (2.73 Å) Zr–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing PZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P3- site, P3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing PZr6 octahedra.
- Publication Date:
- Other Number(s):
- mp-11345
- 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; P-Zr; ZrP; crystal structure
- OSTI Identifier:
- 1187752
- DOI:
- https://doi.org/10.17188/1187752
Citation Formats
Materials Data on ZrP by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187752.
Materials Data on ZrP by Materials Project. United States. doi:https://doi.org/10.17188/1187752
2020.
"Materials Data on ZrP by Materials Project". United States. doi:https://doi.org/10.17188/1187752. https://www.osti.gov/servlets/purl/1187752. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187752,
title = {Materials Data on ZrP by Materials Project},
abstractNote = {ZrP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six P3- atoms to form a mixture of edge, face, and corner-sharing ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.59 Å) and three longer (2.73 Å) Zr–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing PZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P3- site, P3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing PZr6 octahedra.},
doi = {10.17188/1187752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}