Materials Data on Nb(SBr)2 by Materials Project

doi:10.17188/1666990

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

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Abstract

Nb(SBr)2 crystallizes in the triclinic P-1 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 Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.75–2.81 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.02 Å. In the second S+1.50- site, S+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-1079487

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:: 1666990

DOI:: https://doi.org/10.17188/1666990

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                    The Materials Project. Materials Data on Nb(SBr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666990.

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                    The Materials Project. Materials Data on Nb(SBr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666990

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                    The Materials Project. 2020.  
"Materials Data on Nb(SBr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666990.  https://www.osti.gov/servlets/purl/1666990. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1666990,

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

  author       = {The Materials Project},

  abstractNote = {Nb(SBr)2 crystallizes in the triclinic P-1 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 Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.75–2.81 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.02 Å. In the second S+1.50- site, S+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1666990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1666990

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