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Title: Materials Data on IrN2 by Materials Project

Abstract

IrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Ir–N bond distances ranging from 2.05–2.13 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. The N–N bond length is 1.43 Å. In the second N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-415
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; IrN2; Ir-N
OSTI Identifier:
1207893
DOI:
10.17188/1207893

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on IrN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207893.
Persson, Kristin, & Project, Materials. Materials Data on IrN2 by Materials Project. United States. doi:10.17188/1207893.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on IrN2 by Materials Project". United States. doi:10.17188/1207893. https://www.osti.gov/servlets/purl/1207893. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207893,
title = {Materials Data on IrN2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {IrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Ir–N bond distances ranging from 2.05–2.13 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. The N–N bond length is 1.43 Å. In the second N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°.},
doi = {10.17188/1207893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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