Materials Data on TcXeO4F5 by Materials Project

doi:10.17188/1267870

Title: Materials Data on TcXeO4F5 by Materials Project

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Abstract

Xe(OF)2TcO2F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Xe(OF)2 clusters and two TcO2F3 ribbons oriented in the (0, 0, 1) direction. In each Xe(OF)2 cluster, Xe is bonded in a see-saw-like geometry to two equivalent O and two F atoms. Both Xe–O bond lengths are 1.86 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each TcO2F3 ribbon, Tc is bonded to two O and four F atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.68 Å. There are a spread of Tc–F bond distances ranging from 1.88–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Tc atom. In the second O site, O is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-554361

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; TcXeO4F5; F-O-Tc-Xe

OSTI Identifier:: 1267870

DOI:: https://doi.org/10.17188/1267870

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                    The Materials Project. Materials Data on TcXeO4F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267870.

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                    The Materials Project. Materials Data on TcXeO4F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267870

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                    The Materials Project. 2020.  
"Materials Data on TcXeO4F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267870.  https://www.osti.gov/servlets/purl/1267870. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1267870,

  title        = {Materials Data on TcXeO4F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Xe(OF)2TcO2F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Xe(OF)2 clusters and two TcO2F3 ribbons oriented in the (0, 0, 1) direction. In each Xe(OF)2 cluster, Xe is bonded in a see-saw-like geometry to two equivalent O and two F atoms. Both Xe–O bond lengths are 1.86 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each TcO2F3 ribbon, Tc is bonded to two O and four F atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.68 Å. There are a spread of Tc–F bond distances ranging from 1.88–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Tc atom. In the second O site, O is bonded in a single-bond geometry to one Tc atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Tc atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Tc atoms.},

  doi          = {10.17188/1267870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267870

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