Materials Data on Nb(SBr)2 by Materials Project

doi:10.17188/1717034

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

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Abstract

Nb(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SBr)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four equivalent Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two shorter (2.75 Å) and two longer (2.79 Å) Nb–Br bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.01 Å. In the second S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1079264

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-Nb-S; Nb(SBr)2; crystal structure

OSTI Identifier:: 1717034

DOI:: https://doi.org/10.17188/1717034

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                    Materials Data on Nb(SBr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717034.

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                    Materials Data on Nb(SBr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717034

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                    2020.  
"Materials Data on Nb(SBr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717034.  https://www.osti.gov/servlets/purl/1717034. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1717034,

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

  
  abstractNote = {Nb(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SBr)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four equivalent Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two shorter (2.75 Å) and two longer (2.79 Å) Nb–Br bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.01 Å. In the second S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1717034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1717034

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