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Title: Materials Data on Fe3C9Se2O9 by Materials Project

Abstract

Fe3C9Se2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9Se2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.39 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.80 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Fe–Se bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.38 Å) and one longer (2.39 Å) Fe–Se bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16more » Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.« less

Publication Date:
Other Number(s):
mp-629560
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; Fe3C9Se2O9; C-Fe-O-Se
OSTI Identifier:
1278965
DOI:
10.17188/1278965

Citation Formats

The Materials Project. Materials Data on Fe3C9Se2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278965.
The Materials Project. Materials Data on Fe3C9Se2O9 by Materials Project. United States. doi:10.17188/1278965.
The Materials Project. 2020. "Materials Data on Fe3C9Se2O9 by Materials Project". United States. doi:10.17188/1278965. https://www.osti.gov/servlets/purl/1278965. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278965,
title = {Materials Data on Fe3C9Se2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3C9Se2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9Se2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.39 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.80 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Fe–Se bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.38 Å) and one longer (2.39 Å) Fe–Se bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.},
doi = {10.17188/1278965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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