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Title: Materials Data on Fe15(Ge2O9)4 by Materials Project

Abstract

Fe15(Ge2O9)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five GeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight FeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with three GeO4 tetrahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging frommore » 1.99–2.10 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Fe–O bond distances ranging from 2.06–2.13 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Fe+2.67+ and one Ge4+ atom to form distorted OFe3Ge trigonal pyramids that share a cornercorner with one OFe4 trigonal pyramid and an edgeedge with one OFe3Ge trigonal pyramid. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.67+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-650055
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; Fe15(Ge2O9)4; Fe-Ge-O
OSTI Identifier:
1280948
DOI:
https://doi.org/10.17188/1280948

Citation Formats

The Materials Project. Materials Data on Fe15(Ge2O9)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280948.
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The Materials Project. Materials Data on Fe15(Ge2O9)4 by Materials Project. United States. doi:https://doi.org/10.17188/1280948
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The Materials Project. 2020. "Materials Data on Fe15(Ge2O9)4 by Materials Project". United States. doi:https://doi.org/10.17188/1280948. https://www.osti.gov/servlets/purl/1280948. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1280948,
title = {Materials Data on Fe15(Ge2O9)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe15(Ge2O9)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five GeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight FeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with three GeO4 tetrahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Fe–O bond distances ranging from 2.06–2.13 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Fe+2.67+ and one Ge4+ atom to form distorted OFe3Ge trigonal pyramids that share a cornercorner with one OFe4 trigonal pyramid and an edgeedge with one OFe3Ge trigonal pyramid. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.67+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom.},
doi = {10.17188/1280948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1280948
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