Materials Data on Fe3Sb5(IO3)3 by Materials Project

doi:10.17188/1676957

Title: Materials Data on Fe3Sb5(IO3)3 by Materials Project

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Abstract

Fe3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. There are one shorter (2.87 Å) and one longer (3.06 Å) Fe–I bond lengths. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. The Fe–I bond length is 3.15 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.04–2.34 Å. The Fe–I bond length is 3.00 Å. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–I bond length is 3.16 Å. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199909

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; Fe3Sb5(IO3)3; Fe-I-O-Sb

OSTI Identifier:: 1676957

DOI:: https://doi.org/10.17188/1676957

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                    The Materials Project. Materials Data on Fe3Sb5(IO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676957.

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                    The Materials Project. Materials Data on Fe3Sb5(IO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676957

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                    The Materials Project. 2020.  
"Materials Data on Fe3Sb5(IO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676957.  https://www.osti.gov/servlets/purl/1676957. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676957,

  title        = {Materials Data on Fe3Sb5(IO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. There are one shorter (2.87 Å) and one longer (3.06 Å) Fe–I bond lengths. In the second Fe3+ site, Fe3+ is bonded in a distorted see-saw-like geometry to four O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. The Fe–I bond length is 3.15 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.04–2.34 Å. The Fe–I bond length is 3.00 Å. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–I bond length is 3.16 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.61 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.10 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.23 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two equivalent Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb+2.40+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Fe3+ and one Sb+2.40+ atom.},

  doi          = {10.17188/1676957},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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