Materials Data on Nb23Ir3S52 by Materials Project

doi:10.17188/1695392

Title: Materials Data on Nb23Ir3S52 by Materials Project

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Abstract

(NbIrS4)3(NbS2)20 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of three NbIrS4 sheets oriented in the (0, 0, 1) direction and ten NbS2 sheets oriented in the (0, 0, 1) direction. In each NbIrS4 sheet, Nb+4.09+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent IrS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.64 Å. Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.38–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.09+ and one Ir+3.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.09+ and one Ir+3.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.09+ and two equivalent Ir+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shapedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1173633

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; Nb23Ir3S52; Ir-Nb-S

OSTI Identifier:: 1695392

DOI:: https://doi.org/10.17188/1695392

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                    The Materials Project. Materials Data on Nb23Ir3S52 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695392.

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                    The Materials Project. Materials Data on Nb23Ir3S52 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695392

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                    The Materials Project. 2019.  
"Materials Data on Nb23Ir3S52 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695392.  https://www.osti.gov/servlets/purl/1695392. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1695392,

  title        = {Materials Data on Nb23Ir3S52 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NbIrS4)3(NbS2)20 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of three NbIrS4 sheets oriented in the (0, 0, 1) direction and ten NbS2 sheets oriented in the (0, 0, 1) direction. In each NbIrS4 sheet, Nb+4.09+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent IrS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.64 Å. Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.38–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.09+ and one Ir+3.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.09+ and one Ir+3.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.09+ and two equivalent Ir+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+4.09+ and two equivalent Ir+3.33+ atoms. In each NbS2 sheet, there are two inequivalent Nb+4.09+ sites. In the first Nb+4.09+ site, Nb+4.09+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Nb–S bond lengths. In the second Nb+4.09+ site, Nb+4.09+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.09+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.09+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.09+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.09+ atoms.},

  doi          = {10.17188/1695392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1695392

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