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.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1079264

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(SBr)2; Br-Nb-S

OSTI Identifier:: 1717034

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

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

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

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                    The Materials Project. 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},

  author       = {The 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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