U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThZr3 by Materials Project
Abstract
ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrZr12 cuboctahedra, edges with twenty-four ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.28 Å. All Th–Zr bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent ZrTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen ZrTh4Zr8 cuboctahedra, faces with four equivalent ThTh4Zr8 cuboctahedra, and faces with fourteen ZrTh4Zr8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with four equivalent ZrZr12 cuboctahedra, corners with eight equivalent ThTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen equivalent ZrTh4Zr8 cuboctahedra, faces with two equivalent ThTh4Zr8 cuboctahedra, and faces with sixteenmore »
- Publication Date:
- Other Number(s):
- mp-1217345
- 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; Th-Zr; ThZr3; crystal structure
- OSTI Identifier:
- 1719889
- DOI:
- https://doi.org/10.17188/1719889
Citation Formats
Materials Data on ThZr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719889.
Materials Data on ThZr3 by Materials Project. United States. doi:https://doi.org/10.17188/1719889
2020.
"Materials Data on ThZr3 by Materials Project". United States. doi:https://doi.org/10.17188/1719889. https://www.osti.gov/servlets/purl/1719889. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1719889,
title = {Materials Data on ThZr3 by Materials Project},
abstractNote = {ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrZr12 cuboctahedra, edges with twenty-four ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.28 Å. All Th–Zr bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent ZrTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen ZrTh4Zr8 cuboctahedra, faces with four equivalent ThTh4Zr8 cuboctahedra, and faces with fourteen ZrTh4Zr8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with four equivalent ZrZr12 cuboctahedra, corners with eight equivalent ThTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen equivalent ZrTh4Zr8 cuboctahedra, faces with two equivalent ThTh4Zr8 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å.},
doi = {10.17188/1719889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}