Materials Data on Nb3N2Cl7O5 by Materials Project

doi:10.17188/1687059

Title: Materials Data on Nb3N2Cl7O5 by Materials Project

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Abstract

Nb3O5Cl7N2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules and two Nb3O5Cl7 sheets oriented in the (1, 0, 0) direction. In each Nb3O5Cl7 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.36–2.80 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.88 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1198278

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; Nb3N2Cl7O5; Cl-N-Nb-O

OSTI Identifier:: 1687059

DOI:: https://doi.org/10.17188/1687059

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                    The Materials Project. Materials Data on Nb3N2Cl7O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687059.

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                    The Materials Project. Materials Data on Nb3N2Cl7O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687059

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                    The Materials Project. 2020.  
"Materials Data on Nb3N2Cl7O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687059.  https://www.osti.gov/servlets/purl/1687059. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1687059,

  title        = {Materials Data on Nb3N2Cl7O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3O5Cl7N2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules and two Nb3O5Cl7 sheets oriented in the (1, 0, 0) direction. In each Nb3O5Cl7 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.36–2.80 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.88 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1687059},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687059

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