Materials Data on CaIn2Ir by Materials Project

doi:10.17188/1196047

Title: Materials Data on CaIn2Ir by Materials Project

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Abstract

CaIrIn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 2.98–3.18 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.53 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.76–2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.78–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-20846

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; CaIn2Ir; Ca-In-Ir

OSTI Identifier:: 1196047

DOI:: https://doi.org/10.17188/1196047

Citation Formats


                    The Materials Project. Materials Data on CaIn2Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196047.

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                    The Materials Project. Materials Data on CaIn2Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1196047

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                    The Materials Project. 2020.  
"Materials Data on CaIn2Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1196047.  https://www.osti.gov/servlets/purl/1196047. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1196047,

  title        = {Materials Data on CaIn2Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaIrIn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 2.98–3.18 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.53 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.76–2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.78–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.12–3.28 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are one shorter (3.19 Å) and two longer (3.23 Å) In–In bond lengths.},

  doi          = {10.17188/1196047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196047

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