Materials Data on NbBr4NO by Materials Project

doi:10.17188/1740033

Title: Materials Data on NbBr4NO by Materials Project

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Abstract

(NbOBr4)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of six ammonia molecules and two NbOBr4 ribbons oriented in the (1, 0, 1) direction. In each NbOBr4 ribbon, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.54 Å) and two longer (2.59 Å) Nb–Br bond lengths. In the second Nb5+ site, Nb5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Nb–Br bond lengths. There are two 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. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190534

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; NbBr4NO; Br-N-Nb-O

OSTI Identifier:: 1740033

DOI:: https://doi.org/10.17188/1740033

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                    The Materials Project. Materials Data on NbBr4NO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740033.

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                    The Materials Project. Materials Data on NbBr4NO by Materials Project.  United States.  doi:https://doi.org/10.17188/1740033

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                    The Materials Project. 2020.  
"Materials Data on NbBr4NO by Materials Project".  United States.  doi:https://doi.org/10.17188/1740033.  https://www.osti.gov/servlets/purl/1740033. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740033,

  title        = {Materials Data on NbBr4NO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NbOBr4)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of six ammonia molecules and two NbOBr4 ribbons oriented in the (1, 0, 1) direction. In each NbOBr4 ribbon, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.54 Å) and two longer (2.59 Å) Nb–Br bond lengths. In the second Nb5+ site, Nb5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Nb–Br bond lengths. There are two 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. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1740033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740033

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