Materials Data on InTe14(IrBr8)2 by Materials Project

doi:10.17188/1753818

Title: Materials Data on InTe14(IrBr8)2 by Materials Project

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Abstract

(Ir)2InBr4(Te)7(Te2Br3)2(TeBr2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iridium molecules, fourteen tellurium molecules, two InBr4 clusters, two Te2Br3 clusters, and two TeBr2 clusters. In each InBr4 cluster, In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.54–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In each Te2Br3 cluster, there are four inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a 1-coordinate geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.45 Å. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1199238

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; InTe14(IrBr8)2; Br-In-Ir-Te

OSTI Identifier:: 1753818

DOI:: https://doi.org/10.17188/1753818

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                    The Materials Project. Materials Data on InTe14(IrBr8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753818.

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                    The Materials Project. Materials Data on InTe14(IrBr8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753818

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                    The Materials Project. 2020.  
"Materials Data on InTe14(IrBr8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753818.  https://www.osti.gov/servlets/purl/1753818. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753818,

  title        = {Materials Data on InTe14(IrBr8)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ir)2InBr4(Te)7(Te2Br3)2(TeBr2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iridium molecules, fourteen tellurium molecules, two InBr4 clusters, two Te2Br3 clusters, and two TeBr2 clusters. In each InBr4 cluster, In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.54–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In each Te2Br3 cluster, there are four inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a 1-coordinate geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.45 Å. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. In the fourth Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In each TeBr2 cluster, there are three inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.33 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.94 Å) Te–Br bond lengths. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te+0.29+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom.},

  doi          = {10.17188/1753818},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753818

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