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Title: Materials Data on Fe3MoC11SeS3O11 by Materials Project

Abstract

MoFe3C9Se(SO3)3(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and two MoFe3C9Se(SO3)3 clusters. In each MoFe3C9Se(SO3)3 cluster, Mo2+ is bonded in a 4-coordinate geometry to one Se2- and three S2- atoms. The Mo–Se bond length is 2.62 Å. There are a spread of Mo–S bond distances ranging from 2.45–2.50 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to three C+1.82+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three C+1.82+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a distorted square pyramidal geometry to three C+1.82+, one Se2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length.more » The Fe–Se bond length is 2.38 Å. The Fe–S bond length is 2.28 Å. There are nine inequivalent C+1.82+ sites. In the first C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.82+ site, C+1.82+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 1-coordinate geometry to one Mo2+, one Fe+2.67+, and one S2- atom. The Se–S bond length is 2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo2+ and two Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mo2+ and two Fe+2.67+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo2+, one Fe+2.67+, one Se2-, and one O2- atom. The S–O bond length is 3.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683831
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; Fe3MoC11SeS3O11; C-Fe-Mo-O-S-Se
OSTI Identifier:
1283775
DOI:
10.17188/1283775

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe3MoC11SeS3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283775.
Persson, Kristin, & Project, Materials. Materials Data on Fe3MoC11SeS3O11 by Materials Project. United States. doi:10.17188/1283775.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe3MoC11SeS3O11 by Materials Project". United States. doi:10.17188/1283775. https://www.osti.gov/servlets/purl/1283775. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283775,
title = {Materials Data on Fe3MoC11SeS3O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MoFe3C9Se(SO3)3(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and two MoFe3C9Se(SO3)3 clusters. In each MoFe3C9Se(SO3)3 cluster, Mo2+ is bonded in a 4-coordinate geometry to one Se2- and three S2- atoms. The Mo–Se bond length is 2.62 Å. There are a spread of Mo–S bond distances ranging from 2.45–2.50 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to three C+1.82+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three C+1.82+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a distorted square pyramidal geometry to three C+1.82+, one Se2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Se bond length is 2.38 Å. The Fe–S bond length is 2.28 Å. There are nine inequivalent C+1.82+ sites. In the first C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.82+ site, C+1.82+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.82+ site, C+1.82+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 1-coordinate geometry to one Mo2+, one Fe+2.67+, and one S2- atom. The Se–S bond length is 2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo2+ and two Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mo2+ and two Fe+2.67+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo2+, one Fe+2.67+, one Se2-, and one O2- atom. The S–O bond length is 3.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.82+ atom.},
doi = {10.17188/1283775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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