Materials Data on FeSeBr7 by Materials Project

doi:10.17188/1277591

Title: Materials Data on FeSeBr7 by Materials Project

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Abstract

FeSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two FeSeBr7 ribbons oriented in the (0, 1, 0) direction. Fe3+ is bonded in a tetrahedral geometry to four Br+0.14- atoms. There are a spread of Fe–Br bond distances ranging from 2.35–2.37 Å. Se2- is bonded in a 6-coordinate geometry to six Br+0.14- atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.39 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Fe3+more » atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-607953

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; FeSeBr7; Br-Fe-Se

OSTI Identifier:: 1277591

DOI:: https://doi.org/10.17188/1277591

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                    The Materials Project. Materials Data on FeSeBr7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277591.

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                    The Materials Project. Materials Data on FeSeBr7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277591

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                    The Materials Project. 2020.  
"Materials Data on FeSeBr7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277591.  https://www.osti.gov/servlets/purl/1277591. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1277591,

  title        = {Materials Data on FeSeBr7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two FeSeBr7 ribbons oriented in the (0, 1, 0) direction. Fe3+ is bonded in a tetrahedral geometry to four Br+0.14- atoms. There are a spread of Fe–Br bond distances ranging from 2.35–2.37 Å. Se2- is bonded in a 6-coordinate geometry to six Br+0.14- atoms. There are a spread of Se–Br bond distances ranging from 2.37–3.39 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Fe3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Fe3+ atom.},

  doi          = {10.17188/1277591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1277591

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