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Title: Materials Data on ThZr3 by Materials Project

Abstract

ThZr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Zr atoms to form ThZr12 cuboctahedra that share corners with six equivalent ThZr12 cuboctahedra, corners with twelve ZrTh4Zr8 cuboctahedra, edges with eighteen ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThZr12 cuboctahedra, and faces with twelve ZrTh4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th–Zr bond lengths. 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 four equivalent ThZr12 cuboctahedra, corners with fourteen equivalent ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.13–3.52 Å. In the second Zr site, Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1187462
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; ThZr3; Th-Zr
OSTI Identifier:
1744551
DOI:
https://doi.org/10.17188/1744551

Citation Formats

The Materials Project. Materials Data on ThZr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744551.
The Materials Project. Materials Data on ThZr3 by Materials Project. United States. doi:https://doi.org/10.17188/1744551
The Materials Project. 2020. "Materials Data on ThZr3 by Materials Project". United States. doi:https://doi.org/10.17188/1744551. https://www.osti.gov/servlets/purl/1744551. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744551,
title = {Materials Data on ThZr3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThZr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Zr atoms to form ThZr12 cuboctahedra that share corners with six equivalent ThZr12 cuboctahedra, corners with twelve ZrTh4Zr8 cuboctahedra, edges with eighteen ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThZr12 cuboctahedra, and faces with twelve ZrTh4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th–Zr bond lengths. 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 four equivalent ThZr12 cuboctahedra, corners with fourteen equivalent ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.13–3.52 Å. In the second Zr site, Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra.},
doi = {10.17188/1744551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}