Materials Data on NbCl2O by Materials Project

doi:10.17188/1355378

Title: Materials Data on NbCl2O by Materials Project

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Abstract

NbOCl2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOCl2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.14 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.46–2.55 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1025567

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; NbCl2O; Cl-Nb-O

OSTI Identifier:: 1355378

DOI:: https://doi.org/10.17188/1355378

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                    The Materials Project. Materials Data on NbCl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355378.

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                    The Materials Project. Materials Data on NbCl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1355378

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                    The Materials Project. 2020.  
"Materials Data on NbCl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1355378.  https://www.osti.gov/servlets/purl/1355378. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1355378,

  title        = {Materials Data on NbCl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbOCl2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOCl2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.14 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.46–2.55 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.},

  doi          = {10.17188/1355378},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1355378

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