Materials Data on Nb3IrS8 by Materials Project

doi:10.17188/1747199

Title: Materials Data on Nb3IrS8 by Materials Project

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Abstract

Nb3IrS8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb3IrS8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. Ir4+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ir–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1220692

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; Nb3IrS8; Ir-Nb-S

OSTI Identifier:: 1747199

DOI:: https://doi.org/10.17188/1747199

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                    The Materials Project. Materials Data on Nb3IrS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747199.

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                    The Materials Project. Materials Data on Nb3IrS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747199

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                    The Materials Project. 2020.  
"Materials Data on Nb3IrS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747199.  https://www.osti.gov/servlets/purl/1747199. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747199,

  title        = {Materials Data on Nb3IrS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3IrS8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb3IrS8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. Ir4+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ir–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.},

  doi          = {10.17188/1747199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747199

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