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Title: Materials Data on Sb2(I3N)3 by Materials Project

Abstract

Sb2(NI3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Sb–I bond distances ranging from 2.82–3.15 Å. In the second Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Sb–I bond distances ranging from 2.81–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.39–4.00 Å. In the second N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.50–3.95 Å. In the third N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.26–3.94 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometrymore » to one Sb5+ and three N+0.33- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Sb5+ and two N+0.33- atoms. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the ninth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200492
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; Sb2(I3N)3; I-N-Sb
OSTI Identifier:
1666892
DOI:
https://doi.org/10.17188/1666892

Citation Formats

The Materials Project. Materials Data on Sb2(I3N)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666892.
The Materials Project. Materials Data on Sb2(I3N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1666892
The Materials Project. 2020. "Materials Data on Sb2(I3N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1666892. https://www.osti.gov/servlets/purl/1666892. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1666892,
title = {Materials Data on Sb2(I3N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2(NI3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Sb–I bond distances ranging from 2.82–3.15 Å. In the second Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Sb–I bond distances ranging from 2.81–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.39–4.00 Å. In the second N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.50–3.95 Å. In the third N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.26–3.94 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Sb5+ and two N+0.33- atoms. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the ninth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms.},
doi = {10.17188/1666892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}