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Title: Materials Data on Ir(N3O4)3 by Materials Project

Abstract

IrN7O11N2O crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one N2O cluster and one IrN7O11 ribbon oriented in the (0, 1, 0) direction. In the N2O cluster, there are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 0.90 Å. In the second N+2.33+ site, N+2.33+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 2.00 Å. O2- is bonded in a distorted bent 120 degrees geometry to two N+2.33+ atoms. In the IrN7O11 ribbon, Ir3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ir–O bond distances ranging from 2.08–2.71 Å. There are seven inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.38 Å) and one longer (1.82 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.77 Å) N–O bond length. In the third N+2.33+ site,more » N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.41 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.06 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 0.90–1.98 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (2.08 Å) N–O bond length. In the seventh N+2.33+ site, N+2.33+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.18 Å) N–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ir3+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two N+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two N+2.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ir3+, one N+2.33+, and one O2- atom. The O–O bond length is 1.71 Å. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ir3+, two N+2.33+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ir3+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Ir3+ and one N+2.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181246
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ir(N3O4)3; Ir-N-O
OSTI Identifier:
1688029
DOI:
https://doi.org/10.17188/1688029

Citation Formats

The Materials Project. Materials Data on Ir(N3O4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688029.
The Materials Project. Materials Data on Ir(N3O4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1688029
The Materials Project. 2019. "Materials Data on Ir(N3O4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1688029. https://www.osti.gov/servlets/purl/1688029. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1688029,
title = {Materials Data on Ir(N3O4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {IrN7O11N2O crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one N2O cluster and one IrN7O11 ribbon oriented in the (0, 1, 0) direction. In the N2O cluster, there are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 0.90 Å. In the second N+2.33+ site, N+2.33+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 2.00 Å. O2- is bonded in a distorted bent 120 degrees geometry to two N+2.33+ atoms. In the IrN7O11 ribbon, Ir3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ir–O bond distances ranging from 2.08–2.71 Å. There are seven inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.38 Å) and one longer (1.82 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.77 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.41 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.06 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 0.90–1.98 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (2.08 Å) N–O bond length. In the seventh N+2.33+ site, N+2.33+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.18 Å) N–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ir3+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two N+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two N+2.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ir3+, one N+2.33+, and one O2- atom. The O–O bond length is 1.71 Å. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ir3+, two N+2.33+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ir3+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Ir3+ and one N+2.33+ atom.},
doi = {10.17188/1688029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}