Materials Data on Nb2Te4Cl10O by Materials Project

doi:10.17188/1268918

Title: Materials Data on Nb2Te4Cl10O by Materials Project

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Abstract

Nb2Te2OCl10(Te)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and one Nb2Te2OCl10 ribbon oriented in the (1, 0, 1) direction. In the Nb2Te2OCl10 ribbon, Nb4+ is bonded to one O2- and five Cl1- atoms to form corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 1.91 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.51 Å. Te1+ is bonded in a distorted single-bond geometry to two Cl1- atoms. There are one shorter (3.14 Å) and one longer (3.32 Å) Te–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb4+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ and one Te1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bondmore » geometry to one Nb4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-555641

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; Nb2Te4Cl10O; Cl-Nb-O-Te

OSTI Identifier:: 1268918

DOI:: https://doi.org/10.17188/1268918

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                    The Materials Project. Materials Data on Nb2Te4Cl10O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268918.

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                    The Materials Project. Materials Data on Nb2Te4Cl10O by Materials Project.  United States.  doi:https://doi.org/10.17188/1268918

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                    The Materials Project. 2020.  
"Materials Data on Nb2Te4Cl10O by Materials Project".  United States.  doi:https://doi.org/10.17188/1268918.  https://www.osti.gov/servlets/purl/1268918. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1268918,

  title        = {Materials Data on Nb2Te4Cl10O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2Te2OCl10(Te)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and one Nb2Te2OCl10 ribbon oriented in the (1, 0, 1) direction. In the Nb2Te2OCl10 ribbon, Nb4+ is bonded to one O2- and five Cl1- atoms to form corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 1.91 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.51 Å. Te1+ is bonded in a distorted single-bond geometry to two Cl1- atoms. There are one shorter (3.14 Å) and one longer (3.32 Å) Te–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb4+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ and one Te1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom.},

  doi          = {10.17188/1268918},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1268918

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