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Title: Materials Data on Dy3Se3N by Materials Project

Abstract

Dy3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Dy–N bond length is 2.24 Å. There are a spread of Dy–Se bond distances ranging from 2.83–3.25 Å. In the second Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Dy–N bond lengths are 2.32 Å. There are a spread of Dy–Se bond distances ranging from 2.89–3.35 Å. In the third Dy3+ site, Dy3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing DySe5N octahedra. The Dy–N bond length is 2.18 Å. There are a spread of Dy–Se bond distances ranging from 2.84–3.15 Å. N3- is bonded to four Dy3+ atoms to form NDy4 tetrahedra that share corners with two equivalent SeDy5 square pyramids, corners with two equivalent NDy4 tetrahedra, and edges with three equivalent SeDy5 square pyramids. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. In the second Se2- site, Se2- is bonded tomore » five Dy3+ atoms to form distorted SeDy5 square pyramids that share corners with two equivalent NDy4 tetrahedra, edges with four equivalent SeDy5 square pyramids, and edges with three equivalent NDy4 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.« less

Publication Date:
Other Number(s):
mp-567391
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; Dy3Se3N; Dy-N-Se
OSTI Identifier:
1273846
DOI:
10.17188/1273846

Citation Formats

The Materials Project. Materials Data on Dy3Se3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273846.
The Materials Project. Materials Data on Dy3Se3N by Materials Project. United States. doi:10.17188/1273846.
The Materials Project. 2020. "Materials Data on Dy3Se3N by Materials Project". United States. doi:10.17188/1273846. https://www.osti.gov/servlets/purl/1273846. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1273846,
title = {Materials Data on Dy3Se3N by Materials Project},
author = {The Materials Project},
abstractNote = {Dy3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Dy–N bond length is 2.24 Å. There are a spread of Dy–Se bond distances ranging from 2.83–3.25 Å. In the second Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Dy–N bond lengths are 2.32 Å. There are a spread of Dy–Se bond distances ranging from 2.89–3.35 Å. In the third Dy3+ site, Dy3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing DySe5N octahedra. The Dy–N bond length is 2.18 Å. There are a spread of Dy–Se bond distances ranging from 2.84–3.15 Å. N3- is bonded to four Dy3+ atoms to form NDy4 tetrahedra that share corners with two equivalent SeDy5 square pyramids, corners with two equivalent NDy4 tetrahedra, and edges with three equivalent SeDy5 square pyramids. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. In the second Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 square pyramids that share corners with two equivalent NDy4 tetrahedra, edges with four equivalent SeDy5 square pyramids, and edges with three equivalent NDy4 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.},
doi = {10.17188/1273846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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