Materials Data on NbSeOF7 by Materials Project

doi:10.17188/1192776

Title: Materials Data on NbSeOF7 by Materials Project

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Abstract

NbSeOF7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbSeOF7 clusters. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 2.19 Å. There are a spread of Nb–F bond distances ranging from 1.87–1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to one O2- and two equivalent F1- atoms. The Se–O bond length is 1.65 Å. Both Se–F bond lengths are 1.76 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-17921

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; NbSeOF7; F-Nb-O-Se

OSTI Identifier:: 1192776

DOI:: https://doi.org/10.17188/1192776

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                    The Materials Project. Materials Data on NbSeOF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192776.

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                    The Materials Project. Materials Data on NbSeOF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192776

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                    The Materials Project. 2020.  
"Materials Data on NbSeOF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192776.  https://www.osti.gov/servlets/purl/1192776. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1192776,

  title        = {Materials Data on NbSeOF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbSeOF7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbSeOF7 clusters. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 2.19 Å. There are a spread of Nb–F bond distances ranging from 1.87–1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to one O2- and two equivalent F1- atoms. The Se–O bond length is 1.65 Å. Both Se–F bond lengths are 1.76 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1192776},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192776

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