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Title: Materials Data on Fe3Se3O10 by Materials Project

Abstract

Fe3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.66–2.15 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.40 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonalmore » non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe+2.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.67+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.67+ and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201589
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; Fe3Se3O10; Fe-O-Se
OSTI Identifier:
1751663
DOI:
https://doi.org/10.17188/1751663

Citation Formats

The Materials Project. Materials Data on Fe3Se3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751663.
The Materials Project. Materials Data on Fe3Se3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1751663
The Materials Project. 2020. "Materials Data on Fe3Se3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1751663. https://www.osti.gov/servlets/purl/1751663. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1751663,
title = {Materials Data on Fe3Se3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.66–2.15 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.40 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe+2.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.67+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.67+ and one Se4+ atom.},
doi = {10.17188/1751663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}