Materials Data on NbO2F by Materials Project

doi:10.17188/1288544

Title: Materials Data on NbO2F by Materials Project

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Abstract

NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.84 Å) and two longer (1.93 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.20 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. The Nb–F bond length is 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-752415

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; NbO2F; F-Nb-O

OSTI Identifier:: 1288544

DOI:: https://doi.org/10.17188/1288544

Citation Formats


                    The Materials Project. Materials Data on NbO2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288544.

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                    The Materials Project. Materials Data on NbO2F by Materials Project.  United States.  doi:https://doi.org/10.17188/1288544

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                    The Materials Project. 2020.  
"Materials Data on NbO2F by Materials Project".  United States.  doi:https://doi.org/10.17188/1288544.  https://www.osti.gov/servlets/purl/1288544. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1288544,

  title        = {Materials Data on NbO2F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.84 Å) and two longer (1.93 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.20 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. The Nb–F bond length is 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.},

  doi          = {10.17188/1288544},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288544

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Materials Data on NbO2F by Materials Project

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NbO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There is two shorter (1.95 Å) and two longer (1.96 Å) Nb–O bond length. Both Nb–F bond lengths are 2.09 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.
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NbO2F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (1.99 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is twomore »« less
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NbO2F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Nb–O bond distances ranging from 1.88–1.99 Å. There are one shorter (2.11 Å) and one longer (2.20 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degreesmore »« less
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