Materials Data on Tc2O5F4 by Materials Project

doi:10.17188/1269355

Title: Materials Data on Tc2O5F4 by Materials Project

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Abstract

TcO3FTcO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TcO3F clusters and two TcO2F3 ribbons oriented in the (1, 0, 0) direction. In each TcO3F cluster, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a single-bond geometry to one Tc7+ atom. In each TcO2F3 ribbon, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-556442

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; Tc2O5F4; F-O-Tc

OSTI Identifier:: 1269355

DOI:: https://doi.org/10.17188/1269355

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                    The Materials Project. Materials Data on Tc2O5F4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269355.

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                    The Materials Project. Materials Data on Tc2O5F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269355

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                    The Materials Project. 2020.  
"Materials Data on Tc2O5F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269355.  https://www.osti.gov/servlets/purl/1269355. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1269355,

  title        = {Materials Data on Tc2O5F4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TcO3FTcO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TcO3F clusters and two TcO2F3 ribbons oriented in the (1, 0, 0) direction. In each TcO3F cluster, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a single-bond geometry to one Tc7+ atom. In each TcO2F3 ribbon, Tc7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.69 Å. There are a spread of Tc–F bond distances ranging from 1.87–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tc7+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom.},

  doi          = {10.17188/1269355},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269355

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