Materials Data on Nb3ClO7 by Materials Project

doi:10.17188/1204174

Title: Materials Data on Nb3ClO7 by Materials Project

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Abstract

Nb3O7Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Nb–O bond distances ranging from 1.83–2.27 Å. The Nb–Cl bond length is 2.65 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-29698

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; Nb3ClO7; Cl-Nb-O

OSTI Identifier:: 1204174

DOI:: https://doi.org/10.17188/1204174

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                    The Materials Project. Materials Data on Nb3ClO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204174.

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                    The Materials Project. Materials Data on Nb3ClO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204174

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                    The Materials Project. 2020.  
"Materials Data on Nb3ClO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204174.  https://www.osti.gov/servlets/purl/1204174. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1204174,

  title        = {Materials Data on Nb3ClO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3O7Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Nb–O bond distances ranging from 1.83–2.27 Å. The Nb–Cl bond length is 2.65 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1204174},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1204174

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