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Title: Materials Data on Pr4Se3N2 by Materials Project

Abstract

Pr4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.04–3.07 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.16–3.36 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with eight SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with five SePr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with six equivalent NPr4 tetrahedra, edges with six equivalent SePr6 octahedra, edges with three equivalentmore » NPr4 tetrahedra, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with ten equivalent SePr6 octahedra, corners with four equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, edges with four equivalent NPr4 tetrahedra, and faces with two equivalent SePr6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°.« less

Authors:
Publication Date:
Other Number(s):
mp-31303
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; Pr4Se3N2; N-Pr-Se
OSTI Identifier:
1205574
DOI:
https://doi.org/10.17188/1205574

Citation Formats

The Materials Project. Materials Data on Pr4Se3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205574.
The Materials Project. Materials Data on Pr4Se3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1205574
The Materials Project. 2020. "Materials Data on Pr4Se3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1205574. https://www.osti.gov/servlets/purl/1205574. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205574,
title = {Materials Data on Pr4Se3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.04–3.07 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.16–3.36 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with eight SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with five SePr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with six equivalent NPr4 tetrahedra, edges with six equivalent SePr6 octahedra, edges with three equivalent NPr4 tetrahedra, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with ten equivalent SePr6 octahedra, corners with four equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, edges with four equivalent NPr4 tetrahedra, and faces with two equivalent SePr6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°.},
doi = {10.17188/1205574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}