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Title: Materials Data on FeSb2C6(OF2)6 by Materials Project

Abstract

Fe(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Fe(CO)6 clusters and four SbF6 clusters. In each Fe(CO)6 cluster, Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–C bond length. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometrymore » to one C+2.67+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.91 Å) and four longer (1.93 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-19466
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; FeSb2C6(OF2)6; C-F-Fe-O-Sb
OSTI Identifier:
1194501
DOI:
https://doi.org/10.17188/1194501

Citation Formats

The Materials Project. Materials Data on FeSb2C6(OF2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194501.
The Materials Project. Materials Data on FeSb2C6(OF2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1194501
The Materials Project. 2020. "Materials Data on FeSb2C6(OF2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1194501. https://www.osti.gov/servlets/purl/1194501. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1194501,
title = {Materials Data on FeSb2C6(OF2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Fe(CO)6 clusters and four SbF6 clusters. In each Fe(CO)6 cluster, Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–C bond length. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.91 Å) and four longer (1.93 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1194501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}