Materials Data on NbO2F by Materials Project

doi:10.17188/1296544

Title: Materials Data on NbO2F by Materials Project

Dataset
Other Related Research

Abstract

NbO2F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and one F1- atom to form corner-sharing NbO4F trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.09 Å. The Nb–F bond length is 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a single-bond geometry to one Nb5+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-766094

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-Nb-O; NbO2F; crystal structure

OSTI Identifier:: 1296544

DOI:: https://doi.org/10.17188/1296544

Citation Formats


                    Materials Data on NbO2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296544.

Copy to clipboard


                    Materials Data on NbO2F by Materials Project.  United States.  doi:https://doi.org/10.17188/1296544

Copy to clipboard


                    2020.  
"Materials Data on NbO2F by Materials Project".  United States.  doi:https://doi.org/10.17188/1296544.  https://www.osti.gov/servlets/purl/1296544. Pub date:Thu Apr 30 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1296544,

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

  
  abstractNote = {NbO2F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and one F1- atom to form corner-sharing NbO4F trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.09 Å. The Nb–F bond length is 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1296544},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1296544

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on NbO2F by Materials Project

Dataset

NbO2F is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedramore »« less
Materials Data on NbO2F by Materials Project

Dataset

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.
Materials Data on NbO2F by Materials Project

Dataset

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
Materials Data on NbO2F by Materials Project

Dataset

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. Themore »« less
Materials Data on NbO2F by Materials Project

Dataset

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

Similar Records