U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThPd3 by Materials Project
Abstract
ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bondmore »
- Publication Date:
- Other Number(s):
- mp-570184
- 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; Pd-Th; ThPd3; crystal structure
- OSTI Identifier:
- 1275568
- DOI:
- https://doi.org/10.17188/1275568
Citation Formats
Materials Data on ThPd3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275568.
Materials Data on ThPd3 by Materials Project. United States. doi:https://doi.org/10.17188/1275568
2020.
"Materials Data on ThPd3 by Materials Project". United States. doi:https://doi.org/10.17188/1275568. https://www.osti.gov/servlets/purl/1275568. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1275568,
title = {Materials Data on ThPd3 by Materials Project},
abstractNote = {ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–3.08 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Th and four equivalent Pd atoms.},
doi = {10.17188/1275568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}