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Title: Materials Data on CrFe2C10(Se2O5)2 by Materials Project

Abstract

CrFe2C10(Se2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CrFe2C10(Se2O5)2 clusters. Cr6+ is bonded to four C+1.60+ and two Se2- atoms to form CrC4Se2 octahedra that share corners with two FeC3Se3 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cr–C bond distances ranging from 1.86–1.93 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Cr–Se bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.60+ and three Se2- atoms to form distorted FeC3Se3 octahedra that share a cornercorner with one CrC4Se2 octahedra and an edgeedge with one FeC3Se3 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are a spread of Fe–Se bond distances ranging from 2.44–2.49 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.60+ and three Se2- atoms to form distorted FeC3Se3 octahedra that share a cornercorner with one CrC4Se2 octahedra and an edgeedge with one FeC3Se3 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–C bond distances ranging from 1.80–1.84more » Å. There are a spread of Fe–Se bond distances ranging from 2.44–2.48 Å. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Fe3+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Fe3+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.« less

Publication Date:
Other Number(s):
mp-652318
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; CrFe2C10(Se2O5)2; C-Cr-Fe-O-Se
OSTI Identifier:
1281154
DOI:
https://doi.org/10.17188/1281154

Citation Formats

The Materials Project. Materials Data on CrFe2C10(Se2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281154.
The Materials Project. Materials Data on CrFe2C10(Se2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281154
The Materials Project. 2020. "Materials Data on CrFe2C10(Se2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281154. https://www.osti.gov/servlets/purl/1281154. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281154,
title = {Materials Data on CrFe2C10(Se2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrFe2C10(Se2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CrFe2C10(Se2O5)2 clusters. Cr6+ is bonded to four C+1.60+ and two Se2- atoms to form CrC4Se2 octahedra that share corners with two FeC3Se3 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cr–C bond distances ranging from 1.86–1.93 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Cr–Se bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.60+ and three Se2- atoms to form distorted FeC3Se3 octahedra that share a cornercorner with one CrC4Se2 octahedra and an edgeedge with one FeC3Se3 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are a spread of Fe–Se bond distances ranging from 2.44–2.49 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.60+ and three Se2- atoms to form distorted FeC3Se3 octahedra that share a cornercorner with one CrC4Se2 octahedra and an edgeedge with one FeC3Se3 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–C bond distances ranging from 1.80–1.84 Å. There are a spread of Fe–Se bond distances ranging from 2.44–2.48 Å. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Cr6+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Fe3+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Fe3+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.},
doi = {10.17188/1281154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}