Materials Data on Nb(SeCl)2 by Materials Project

doi:10.17188/1201579

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

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Abstract

NbSe2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Cl2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.61–2.65 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-27361

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(SeCl)2; Cl-Nb-Se

OSTI Identifier:: 1201579

DOI:: https://doi.org/10.17188/1201579

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                    The Materials Project. Materials Data on Nb(SeCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201579.

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                    The Materials Project. Materials Data on Nb(SeCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201579

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                    The Materials Project. 2020.  
"Materials Data on Nb(SeCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201579.  https://www.osti.gov/servlets/purl/1201579. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1201579,

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

  author       = {The Materials Project},

  abstractNote = {NbSe2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Cl2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.61–2.65 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1201579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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