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Title: Materials Data on Pr3Se3N by Materials Project

Abstract

Pr3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–Se bond distances ranging from 2.97–3.33 Å. In the second Pr3+ site, Pr3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing PrSe5N octahedra. The Pr–N bond length is 2.30 Å. There are four shorter (3.00 Å) and one longer (3.24 Å) Pr–Se bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Pr–N bond lengths are 2.45 Å. There are a spread of Pr–Se bond distances ranging from 3.03–3.30 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SePr6 octahedra, corners with two equivalent SePr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, and edges with three equivalent SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. There are three inequivalent Se2- sites. In the firstmore » Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with five equivalent SePr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SePr6 octahedra, an edgeedge with one SePr5 square pyramid, and edges with two equivalent NPr4 tetrahedra. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form distorted SePr5 square pyramids that share corners with five equivalent SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SePr6 octahedra, edges with four equivalent SePr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°.« less

Authors:
Publication Date:
Other Number(s):
mp-1209746
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; Pr3Se3N; N-Pr-Se
OSTI Identifier:
1748000
DOI:
https://doi.org/10.17188/1748000

Citation Formats

The Materials Project. Materials Data on Pr3Se3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748000.
The Materials Project. Materials Data on Pr3Se3N by Materials Project. United States. doi:https://doi.org/10.17188/1748000
The Materials Project. 2020. "Materials Data on Pr3Se3N by Materials Project". United States. doi:https://doi.org/10.17188/1748000. https://www.osti.gov/servlets/purl/1748000. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748000,
title = {Materials Data on Pr3Se3N by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–Se bond distances ranging from 2.97–3.33 Å. In the second Pr3+ site, Pr3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing PrSe5N octahedra. The Pr–N bond length is 2.30 Å. There are four shorter (3.00 Å) and one longer (3.24 Å) Pr–Se bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Pr–N bond lengths are 2.45 Å. There are a spread of Pr–Se bond distances ranging from 3.03–3.30 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SePr6 octahedra, corners with two equivalent SePr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, and edges with three equivalent SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with five equivalent SePr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SePr6 octahedra, an edgeedge with one SePr5 square pyramid, and edges with two equivalent NPr4 tetrahedra. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form distorted SePr5 square pyramids that share corners with five equivalent SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SePr6 octahedra, edges with four equivalent SePr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°.},
doi = {10.17188/1748000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}