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Title: Materials Data on Fe39Si3O56 by Materials Project

Abstract

Fe39Si3O56 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å.more » In the fifth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.22 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the eleventh Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.15 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.29 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.16 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the twentieth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Si–O bond lengths are 1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the second O site, O is bonded to four Fe atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fourth O site, O is bonded to four Fe atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178317
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; Fe39Si3O56; Fe-O-Si
OSTI Identifier:
1675426
DOI:
https://doi.org/10.17188/1675426

Citation Formats

The Materials Project. Materials Data on Fe39Si3O56 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1675426.
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The Materials Project. Materials Data on Fe39Si3O56 by Materials Project. United States. doi:https://doi.org/10.17188/1675426
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The Materials Project. 2019. "Materials Data on Fe39Si3O56 by Materials Project". United States. doi:https://doi.org/10.17188/1675426. https://www.osti.gov/servlets/purl/1675426. Pub date:Fri Jan 11 00:00:00 EST 2019
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@article{osti_1675426,
title = {Materials Data on Fe39Si3O56 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe39Si3O56 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the fifth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.22 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the eleventh Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.15 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.29 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.16 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the twentieth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Si–O bond lengths are 1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the second O site, O is bonded to four Fe atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fourth O site, O is bonded to four Fe atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom.},
doi = {10.17188/1675426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1675426
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