Materials Data on NbTe7Br5O by Materials Project

doi:10.17188/1268723

Title: Materials Data on NbTe7Br5O by Materials Project

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Abstract

NbOBr4(Te)3Te4Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twelve tellurium molecules; four Te4Br clusters; and two NbOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te4Br cluster, there are two inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.46 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.38 Å. Br1- is bonded in a 2-coordinate geometry to four Te+0.57+ atoms. In each NbOBr4 ribbon, Nb3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.78 Å) and one longer (2.32 Å) Nb–O bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Nb–Br bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom. In the second Br1- site, Br1- is bonded in amore » single-bond geometry to one Nb3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-555275

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; NbTe7Br5O; Br-Nb-O-Te

OSTI Identifier:: 1268723

DOI:: https://doi.org/10.17188/1268723

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                    The Materials Project. Materials Data on NbTe7Br5O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268723.

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                    The Materials Project. Materials Data on NbTe7Br5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1268723

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                    The Materials Project. 2020.  
"Materials Data on NbTe7Br5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1268723.  https://www.osti.gov/servlets/purl/1268723. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268723,

  title        = {Materials Data on NbTe7Br5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbOBr4(Te)3Te4Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twelve tellurium molecules; four Te4Br clusters; and two NbOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te4Br cluster, there are two inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.46 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.38 Å. Br1- is bonded in a 2-coordinate geometry to four Te+0.57+ atoms. In each NbOBr4 ribbon, Nb3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.78 Å) and one longer (2.32 Å) Nb–O bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Nb–Br bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom.},

  doi          = {10.17188/1268723},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268723

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