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Title: Materials Data on Th2SN2 by Materials Project

Abstract

Th2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are one shorter (2.38 Å) and three longer (2.39 Å) Th–N bond lengths. All Th–S bond lengths are 3.07 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent STh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent STh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. S2- is bonded to six equivalent Th4+ atoms to form distorted STh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent STh6 octahedra, and edges with six equivalent NTh4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7769
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; Th2SN2; N-S-Th
OSTI Identifier:
1304539
DOI:
10.17188/1304539

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Th2SN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304539.
Persson, Kristin, & Project, Materials. Materials Data on Th2SN2 by Materials Project. United States. doi:10.17188/1304539.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Th2SN2 by Materials Project". United States. doi:10.17188/1304539. https://www.osti.gov/servlets/purl/1304539. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1304539,
title = {Materials Data on Th2SN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Th2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are one shorter (2.38 Å) and three longer (2.39 Å) Th–N bond lengths. All Th–S bond lengths are 3.07 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent STh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent STh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. S2- is bonded to six equivalent Th4+ atoms to form distorted STh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent STh6 octahedra, and edges with six equivalent NTh4 tetrahedra.},
doi = {10.17188/1304539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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