Materials Data on Te2Ir by Materials Project

doi:10.17188/1275037

Title: Materials Data on Te2Ir by Materials Project

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Abstract

IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ir–Te bond distances ranging from 2.64–2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-569322

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; Te2Ir; Ir-Te

OSTI Identifier:: 1275037

DOI:: https://doi.org/10.17188/1275037

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                    The Materials Project. Materials Data on Te2Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275037.

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                    The Materials Project. Materials Data on Te2Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1275037

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                    The Materials Project. 2020.  
"Materials Data on Te2Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1275037.  https://www.osti.gov/servlets/purl/1275037. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275037,

  title        = {Materials Data on Te2Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ir–Te bond distances ranging from 2.64–2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms.},

  doi          = {10.17188/1275037},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275037

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Materials Data on Te2Ir by Materials Project

Dataset The Materials Project

IrTe2 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one IrTe2 sheet oriented in the (0, 0, 1) direction. Ir4+ is bonded to six equivalent Te2- atoms to form edge-sharing IrTe6 octahedra. All Ir–Te bond lengths are 2.68 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms.
Materials Data on Te2Ir by Materials Project

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IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spreadmore »« less
Materials Data on Te2Ir by Materials Project

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IrTe2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.66 Å) and four longer (2.69 Å) Ir–Te bond lengths. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms.
Materials Data on Te2Ir by Materials Project

Dataset The Materials Project

IrTe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ir–Te bond lengths are 2.70 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ and one Te2- atom. The Te–Te bond length is 3.01 Å.
Materials Data on Te2Ir by Materials Project

Dataset The Materials Project

IrTe2 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 Te2- atoms to form IrTe6 octahedra that share corners with four equivalent IrTe6 octahedra, corners with two equivalent TeTeIr3 tetrahedra, and edges with four equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.64–2.74 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with eightmore »« less

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