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Title: Materials Data on Pr4Te3N2 by Materials Project

Abstract

Pr4N2Te3 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 distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Te bond distances ranging from 3.36–3.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Pr–N bond lengths are 2.36 Å. There are two shorter (3.29 Å) and two longer (3.33 Å) Pr–Te bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Pr–N bond lengths are 2.35 Å. There are a spread of Pr–Te bond distances ranging from 3.13–3.55 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with four equivalent TePr6 octahedra, an edgeedge with one TePr6 octahedra, and edges with two equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bondedmore » to six Pr3+ atoms to form distorted TePr6 octahedra that share corners with eight equivalent NPr4 tetrahedra, edges with two equivalent NPr4 tetrahedra, and faces with two equivalent TePr6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-570623
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; Pr4Te3N2; N-Pr-Te
OSTI Identifier:
1275822
DOI:
10.17188/1275822

Citation Formats

The Materials Project. Materials Data on Pr4Te3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275822.
The Materials Project. Materials Data on Pr4Te3N2 by Materials Project. United States. doi:10.17188/1275822.
The Materials Project. 2020. "Materials Data on Pr4Te3N2 by Materials Project". United States. doi:10.17188/1275822. https://www.osti.gov/servlets/purl/1275822. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275822,
title = {Materials Data on Pr4Te3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr4N2Te3 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 distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Te bond distances ranging from 3.36–3.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Pr–N bond lengths are 2.36 Å. There are two shorter (3.29 Å) and two longer (3.33 Å) Pr–Te bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Pr–N bond lengths are 2.35 Å. There are a spread of Pr–Te bond distances ranging from 3.13–3.55 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with four equivalent TePr6 octahedra, an edgeedge with one TePr6 octahedra, and edges with two equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pr3+ atoms to form distorted TePr6 octahedra that share corners with eight equivalent NPr4 tetrahedra, edges with two equivalent NPr4 tetrahedra, and faces with two equivalent TePr6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.},
doi = {10.17188/1275822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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