Materials Data on CaSi7Ir3 by Materials Project

doi:10.17188/1746252

Title: Materials Data on CaSi7Ir3 by Materials Project

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Abstract

CaIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing CaSi12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.19 Å) Ca–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.45–2.54 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Ir+3.33+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1191649

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; CaSi7Ir3; Ca-Ir-Si

OSTI Identifier:: 1746252

DOI:: https://doi.org/10.17188/1746252

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                    The Materials Project. Materials Data on CaSi7Ir3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746252.

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                    The Materials Project. Materials Data on CaSi7Ir3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746252

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                    The Materials Project. 2020.  
"Materials Data on CaSi7Ir3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746252.  https://www.osti.gov/servlets/purl/1746252. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1746252,

  title        = {Materials Data on CaSi7Ir3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing CaSi12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.19 Å) Ca–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.45–2.54 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Ir+3.33+ atoms.},

  doi          = {10.17188/1746252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746252

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