DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sn3IF5 by Materials Project

Abstract

Sn3IF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.47 Å. There are one shorter (2.21 Å) and two longer (2.22 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.48 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent I1- and four F1- atoms. There are one shorter (3.56 Å) and one longer (3.58 Å) Sn–I bond lengths. There are a spread of Sn–F bond distances ranging from 2.22–2.55 Å. I1- is bonded in a 2-coordinate geometry to four Sn2+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.72–3.89 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ and one I1- atom. In the second F1- site,more » F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ and two equivalent I1- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209028
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; Sn3IF5; F-I-Sn
OSTI Identifier:
1745840
DOI:
https://doi.org/10.17188/1745840

Citation Formats

The Materials Project. Materials Data on Sn3IF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745840.
The Materials Project. Materials Data on Sn3IF5 by Materials Project. United States. doi:https://doi.org/10.17188/1745840
The Materials Project. 2020. "Materials Data on Sn3IF5 by Materials Project". United States. doi:https://doi.org/10.17188/1745840. https://www.osti.gov/servlets/purl/1745840. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745840,
title = {Materials Data on Sn3IF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn3IF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.47 Å. There are one shorter (2.21 Å) and two longer (2.22 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.48 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent I1- and four F1- atoms. There are one shorter (3.56 Å) and one longer (3.58 Å) Sn–I bond lengths. There are a spread of Sn–F bond distances ranging from 2.22–2.55 Å. I1- is bonded in a 2-coordinate geometry to four Sn2+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.72–3.89 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ and one I1- atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ and two equivalent I1- atoms.},
doi = {10.17188/1745840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}