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Title: Materials Data on Th2HN3 by Materials Project

Abstract

Th2N2(NH) crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.41–2.73 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent H1+ atoms. There are one shorter (2.31 Å) and three longer (2.37 Å) Th–N bond lengths. All Th–H bond lengths are 2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Th4+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to three equivalent Th4+ and one N3- atom.

Publication Date:
Other Number(s):
mp-1019323
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; Th2HN3; H-N-Th
OSTI Identifier:
1350583
DOI:
10.17188/1350583

Citation Formats

The Materials Project. Materials Data on Th2HN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350583.
The Materials Project. Materials Data on Th2HN3 by Materials Project. United States. doi:10.17188/1350583.
The Materials Project. 2020. "Materials Data on Th2HN3 by Materials Project". United States. doi:10.17188/1350583. https://www.osti.gov/servlets/purl/1350583. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1350583,
title = {Materials Data on Th2HN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2N2(NH) crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.41–2.73 Å. In the second Th4+ site, Th4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent H1+ atoms. There are one shorter (2.31 Å) and three longer (2.37 Å) Th–N bond lengths. All Th–H bond lengths are 2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Th4+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to three equivalent Th4+ and one N3- atom.},
doi = {10.17188/1350583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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