Materials Data on IrS2 by Materials Project

doi:10.17188/1202455

Title: Materials Data on IrS2 by Materials Project

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Abstract

IrS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with eight IrS6 octahedra, a cornercorner with one SIr3S tetrahedra, and edges with two equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.31–2.41 Å. In the second Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with four equivalent IrS6 octahedra, corners with two equivalent SIr3S tetrahedra, and edges with four equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.34–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ir4+ and one S2- atom to form distorted SIr3S tetrahedra that share corners with three IrS6 octahedra and corners with six equivalent SIr3S tetrahedra. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-2833

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; IrS2; Ir-S

OSTI Identifier:: 1202455

DOI:: https://doi.org/10.17188/1202455

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                    The Materials Project. Materials Data on IrS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202455.

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                    The Materials Project. Materials Data on IrS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202455

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                    The Materials Project. 2020.  
"Materials Data on IrS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202455.  https://www.osti.gov/servlets/purl/1202455. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202455,

  title        = {Materials Data on IrS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with eight IrS6 octahedra, a cornercorner with one SIr3S tetrahedra, and edges with two equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.31–2.41 Å. In the second Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with four equivalent IrS6 octahedra, corners with two equivalent SIr3S tetrahedra, and edges with four equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.34–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ir4+ and one S2- atom to form distorted SIr3S tetrahedra that share corners with three IrS6 octahedra and corners with six equivalent SIr3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The S–S bond length is 2.38 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ir4+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.},

  doi          = {10.17188/1202455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202455

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