Materials Data on Nb(Cl2O)2 by Materials Project

doi:10.17188/1283194

Title: Materials Data on Nb(Cl2O)2 by Materials Project

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Abstract

Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry tomore » one Cl atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-676877

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; Nb(Cl2O)2; Cl-Nb-O

OSTI Identifier:: 1283194

DOI:: https://doi.org/10.17188/1283194

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                    The Materials Project. Materials Data on Nb(Cl2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283194.

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                    The Materials Project. Materials Data on Nb(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283194

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                    The Materials Project. 2020.  
"Materials Data on Nb(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283194.  https://www.osti.gov/servlets/purl/1283194. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1283194,

  title        = {Materials Data on Nb(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Cl atom.},

  doi          = {10.17188/1283194},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283194

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