Materials Data on H3Pd4 by Materials Project
Abstract
Pd4H3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Pd4H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent H atoms. All Pd–H bond lengths are 1.92 Å. In the second Pd site, Pd is bonded to six H atoms to form a mixture of edge and corner-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.22 Å) Pd–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second H site, H is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224413
- 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; H3Pd4; H-Pd
- OSTI Identifier:
- 1744988
- DOI:
- https://doi.org/10.17188/1744988
Citation Formats
The Materials Project. Materials Data on H3Pd4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744988.
The Materials Project. Materials Data on H3Pd4 by Materials Project. United States. doi:https://doi.org/10.17188/1744988
The Materials Project. 2020.
"Materials Data on H3Pd4 by Materials Project". United States. doi:https://doi.org/10.17188/1744988. https://www.osti.gov/servlets/purl/1744988. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744988,
title = {Materials Data on H3Pd4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd4H3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Pd4H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent H atoms. All Pd–H bond lengths are 1.92 Å. In the second Pd site, Pd is bonded to six H atoms to form a mixture of edge and corner-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.22 Å) Pd–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second H site, H is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°.},
doi = {10.17188/1744988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}