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Title: Materials Data on NdTh by Materials Project

Abstract

ThNd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Nd atoms to form ThNd6Th6 cuboctahedra that share corners with twelve ThNd6Th6 cuboctahedra, edges with twelve ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent ThNd6Th6 cuboctahedra, and faces with twelve NdNd6Th6 cuboctahedra. All Th–Th bond lengths are 3.59 Å. All Th–Nd bond lengths are 3.63 Å. In the second Th site, Th is bonded to ten equivalent Th and six Nd atoms to form ThNd6Th10 cuboctahedra that share corners with ten NdNd6Th6 cuboctahedra, corners with twelve ThNd6Th6 cuboctahedra, edges with eight NdNd6Th6 cuboctahedra, edges with sixteen ThNd6Th6 cuboctahedra, faces with sixteen equivalent ThNd6Th10 cuboctahedra, and faces with eighteen NdNd6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.59–7.18 Å. All Th–Nd bond lengths are 3.63 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six equivalent Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with twelve NdNd6Th6 cuboctahedra, edges with twelve equivalent ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, facesmore » with six equivalent NdNd6Th6 cuboctahedra, and faces with twelve equivalent ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å. In the second Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Th bond lengths are 3.63 Å. All Nd–Nd bond lengths are 3.59 Å. In the third Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1220069
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; NdTh; Nd-Th
OSTI Identifier:
1683208
DOI:
https://doi.org/10.17188/1683208

Citation Formats

The Materials Project. Materials Data on NdTh by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683208.
The Materials Project. Materials Data on NdTh by Materials Project. United States. doi:https://doi.org/10.17188/1683208
The Materials Project. 2020. "Materials Data on NdTh by Materials Project". United States. doi:https://doi.org/10.17188/1683208. https://www.osti.gov/servlets/purl/1683208. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1683208,
title = {Materials Data on NdTh by Materials Project},
author = {The Materials Project},
abstractNote = {ThNd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Nd atoms to form ThNd6Th6 cuboctahedra that share corners with twelve ThNd6Th6 cuboctahedra, edges with twelve ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent ThNd6Th6 cuboctahedra, and faces with twelve NdNd6Th6 cuboctahedra. All Th–Th bond lengths are 3.59 Å. All Th–Nd bond lengths are 3.63 Å. In the second Th site, Th is bonded to ten equivalent Th and six Nd atoms to form ThNd6Th10 cuboctahedra that share corners with ten NdNd6Th6 cuboctahedra, corners with twelve ThNd6Th6 cuboctahedra, edges with eight NdNd6Th6 cuboctahedra, edges with sixteen ThNd6Th6 cuboctahedra, faces with sixteen equivalent ThNd6Th10 cuboctahedra, and faces with eighteen NdNd6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.59–7.18 Å. All Th–Nd bond lengths are 3.63 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six equivalent Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with twelve NdNd6Th6 cuboctahedra, edges with twelve equivalent ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with twelve equivalent ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å. In the second Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Th bond lengths are 3.63 Å. All Nd–Nd bond lengths are 3.59 Å. In the third Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å.},
doi = {10.17188/1683208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}