Materials Data on Cu(Bi4Ir)3 by Materials Project

doi:10.17188/1695339

Title: Materials Data on Cu(Bi4Ir)3 by Materials Project

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Abstract

IrCuBi6(IrBi3)2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one IrBi3 ribbon oriented in the (0, 1, 0) direction and one IrCuBi6 ribbon oriented in the (0, 1, 0) direction. In the IrBi3 ribbon, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–Bi bond distances ranging from 2.80–2.98 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.78–2.97 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1225844

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; Cu(Bi4Ir)3; Bi-Cu-Ir

OSTI Identifier:: 1695339

DOI:: https://doi.org/10.17188/1695339

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                    The Materials Project. Materials Data on Cu(Bi4Ir)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695339.

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                    The Materials Project. Materials Data on Cu(Bi4Ir)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695339

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                    The Materials Project. 2020.  
"Materials Data on Cu(Bi4Ir)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695339.  https://www.osti.gov/servlets/purl/1695339. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1695339,

  title        = {Materials Data on Cu(Bi4Ir)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IrCuBi6(IrBi3)2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one IrBi3 ribbon oriented in the (0, 1, 0) direction and one IrCuBi6 ribbon oriented in the (0, 1, 0) direction. In the IrBi3 ribbon, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–Bi bond distances ranging from 2.80–2.98 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.78–2.97 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the IrCuBi6 ribbon, Ir is bonded in a 9-coordinate geometry to two equivalent Cu and seven Bi atoms. Both Ir–Cu bond lengths are 2.74 Å. There are a spread of Ir–Bi bond distances ranging from 2.82–2.86 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Cu–Bi bond distances ranging from 2.81–3.01 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ir and one Cu atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Cu atom. In the fourth Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Ir and one Cu atom. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms.},

  doi          = {10.17188/1695339},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695339

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