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Title: Materials Data on Cr10Fe5O24 by Materials Project

Abstract

Cr10Fe5O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cr+3.30+ sites. In the first Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the second Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the third Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. In the fourth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.10 Å.more » In the fifth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. In the sixth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. In the seventh Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, edges with three CrO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with eleven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with three OCr2Fe2 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Cr+3.30+ and three Fe3+ atoms to form distorted OCrFe3 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-771184
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; Cr10Fe5O24; Cr-Fe-O
OSTI Identifier:
1300346
DOI:
https://doi.org/10.17188/1300346

Citation Formats

The Materials Project. Materials Data on Cr10Fe5O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300346.
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The Materials Project. Materials Data on Cr10Fe5O24 by Materials Project. United States. doi:https://doi.org/10.17188/1300346
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The Materials Project. 2020. "Materials Data on Cr10Fe5O24 by Materials Project". United States. doi:https://doi.org/10.17188/1300346. https://www.osti.gov/servlets/purl/1300346. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1300346,
title = {Materials Data on Cr10Fe5O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr10Fe5O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cr+3.30+ sites. In the first Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the second Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the third Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. In the fourth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.10 Å. In the fifth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. In the sixth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. In the seventh Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, edges with three CrO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with eleven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with three OCr2Fe2 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Cr+3.30+ and three Fe3+ atoms to form distorted OCrFe3 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids.},
doi = {10.17188/1300346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1300346
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