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Title: Materials Data on Nd2USe4 by Materials Project

Abstract

UNd2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Se2- atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.12 Å) U–Se bond lengths. Nd+2.50+ is bonded to eight equivalent Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.17 Å. Se2- is bonded to two equivalent U3+ and four equivalent Nd+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNd4U2 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37521
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nd2USe4; Nd-Se-U
OSTI Identifier:
1207378
DOI:
10.17188/1207378

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd2USe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207378.
Persson, Kristin, & Project, Materials. Materials Data on Nd2USe4 by Materials Project. United States. doi:10.17188/1207378.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd2USe4 by Materials Project". United States. doi:10.17188/1207378. https://www.osti.gov/servlets/purl/1207378. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207378,
title = {Materials Data on Nd2USe4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UNd2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Se2- atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.12 Å) U–Se bond lengths. Nd+2.50+ is bonded to eight equivalent Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 3.01–3.17 Å. Se2- is bonded to two equivalent U3+ and four equivalent Nd+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNd4U2 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.},
doi = {10.17188/1207378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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