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Title: Materials Data on SrC4(O2F3)2 by Materials Project

Abstract

SrC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one SrC3O4F3 framework. In the SrC3O4F3 framework, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. The Sr–F bond length is 2.89 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.34–1.39 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. Inmore » the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sr2+ and one C3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194723
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; SrC4(O2F3)2; C-F-O-Sr
OSTI Identifier:
1681370
DOI:
https://doi.org/10.17188/1681370

Citation Formats

The Materials Project. Materials Data on SrC4(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681370.
The Materials Project. Materials Data on SrC4(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681370
The Materials Project. 2020. "Materials Data on SrC4(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681370. https://www.osti.gov/servlets/purl/1681370. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1681370,
title = {Materials Data on SrC4(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one SrC3O4F3 framework. In the SrC3O4F3 framework, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. The Sr–F bond length is 2.89 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.34–1.39 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sr2+ and one C3+ atom.},
doi = {10.17188/1681370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}