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Title: Materials Data on Sn2OF5 by Materials Project

Abstract

Sn2OF5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.48 Å) and two longer (2.61 Å) Sn–F bond lengths. In the second Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.08 Å. There are two shorter (1.97 Å) and two longer (2.09 Å) Sn–F bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.09 Å. There are a spread of Sn–F bond distances ranging from 1.98–2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Sn+3.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150more » degrees geometry to two Sn+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sn+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-29590
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; Sn2OF5; F-O-Sn
OSTI Identifier:
1204039
DOI:
https://doi.org/10.17188/1204039

Citation Formats

The Materials Project. Materials Data on Sn2OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204039.
The Materials Project. Materials Data on Sn2OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1204039
The Materials Project. 2020. "Materials Data on Sn2OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1204039. https://www.osti.gov/servlets/purl/1204039. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204039,
title = {Materials Data on Sn2OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn2OF5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.48 Å) and two longer (2.61 Å) Sn–F bond lengths. In the second Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.08 Å. There are two shorter (1.97 Å) and two longer (2.09 Å) Sn–F bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.09 Å. There are a spread of Sn–F bond distances ranging from 1.98–2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Sn+3.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sn+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn+3.50+ atoms.},
doi = {10.17188/1204039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}