Materials Data on Ta3(OF)5 by Materials Project

doi:10.17188/1290566

Title: Materials Data on Ta3(OF)5 by Materials Project

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Abstract

Ta3(OF)5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ta3(OF)5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (2.01 Å) Ta–O bond length. Both Ta–F bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.94 Å) and two longer (1.97 Å) Ta–O bond length. There is one shorter (1.91 Å) and two longer (2.01 Å) Ta–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are three inequivalent F1- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-756593

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; Ta3(OF)5; F-O-Ta

OSTI Identifier:: 1290566

DOI:: https://doi.org/10.17188/1290566

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                    The Materials Project. Materials Data on Ta3(OF)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290566.

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                    The Materials Project. Materials Data on Ta3(OF)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290566

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                    The Materials Project. 2020.  
"Materials Data on Ta3(OF)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290566.  https://www.osti.gov/servlets/purl/1290566. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290566,

  title        = {Materials Data on Ta3(OF)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta3(OF)5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ta3(OF)5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (2.01 Å) Ta–O bond length. Both Ta–F bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.94 Å) and two longer (1.97 Å) Ta–O bond length. There is one shorter (1.91 Å) and two longer (2.01 Å) Ta–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.},

  doi          = {10.17188/1290566},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290566

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