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Title: Materials Data on Nd5AgSe8 by Materials Project

Abstract

Nd5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent AgSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with two equivalent AgSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.98 Å) and four longer (3.18 Å) Nd–Se bond lengths. Ag1+ is bonded to eight Se2- atoms to form distorted AgSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.31 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+more » and one Ag1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-36592
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; Nd5AgSe8; Ag-Nd-Se
OSTI Identifier:
1207200
DOI:
https://doi.org/10.17188/1207200

Citation Formats

The Materials Project. Materials Data on Nd5AgSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207200.
The Materials Project. Materials Data on Nd5AgSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1207200
The Materials Project. 2020. "Materials Data on Nd5AgSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1207200. https://www.osti.gov/servlets/purl/1207200. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207200,
title = {Materials Data on Nd5AgSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd5AgSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with two equivalent AgSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with two equivalent AgSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.98 Å) and four longer (3.18 Å) Nd–Se bond lengths. Ag1+ is bonded to eight Se2- atoms to form distorted AgSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.31 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom.},
doi = {10.17188/1207200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}