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Title: Materials Data on PtI5(NO)2 by Materials Project

Abstract

PtI5(NO)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PtI5(NO)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.68–2.82 Å. In the second Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.70–2.79 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.85 Å) and one longer (2.91 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The N–O bond length is 1.15 Å. The N–I bond length is 2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bondmore » geometry to one N2+ and one I1- atom. The O–I bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.64 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pt5+ and one N2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1180003
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; PtI5(NO)2; I-N-O-Pt
OSTI Identifier:
1705985
DOI:
https://doi.org/10.17188/1705985

Citation Formats

The Materials Project. Materials Data on PtI5(NO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705985.
The Materials Project. Materials Data on PtI5(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705985
The Materials Project. 2020. "Materials Data on PtI5(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705985. https://www.osti.gov/servlets/purl/1705985. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705985,
title = {Materials Data on PtI5(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {PtI5(NO)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PtI5(NO)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.68–2.82 Å. In the second Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.70–2.79 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.85 Å) and one longer (2.91 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The N–O bond length is 1.15 Å. The N–I bond length is 2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.64 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pt5+ and one N2+ atom.},
doi = {10.17188/1705985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}