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Title: Materials Data on NbIrS4 by Materials Project

Abstract

NbIrS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NbIrS4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent IrS6 octahedra. There are two shorter (2.46 Å) and four longer (2.49 Å) Nb–S bond lengths. Ir3+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. All Ir–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33670
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; NbIrS4; Ir-Nb-S
OSTI Identifier:
1206641
DOI:
10.17188/1206641

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbIrS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206641.
Persson, Kristin, & Project, Materials. Materials Data on NbIrS4 by Materials Project. United States. doi:10.17188/1206641.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbIrS4 by Materials Project". United States. doi:10.17188/1206641. https://www.osti.gov/servlets/purl/1206641. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1206641,
title = {Materials Data on NbIrS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbIrS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NbIrS4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent IrS6 octahedra. There are two shorter (2.46 Å) and four longer (2.49 Å) Nb–S bond lengths. Ir3+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. All Ir–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.},
doi = {10.17188/1206641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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