Materials Data on Ca5Bi3 by Materials Project

doi:10.17188/1201326

Title: Materials Data on Ca5Bi3 by Materials Project

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Abstract

Ca5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.13–3.79 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.44 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.51 Å. In the fourth Ca site, Ca is bonded to five Bi atoms to form distorted edge-sharing CaBi5 square pyramids. There are one shorter (3.29 Å) and four longer (3.35 Å) Ca–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-27145

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; Ca5Bi3; Bi-Ca

OSTI Identifier:: 1201326

DOI:: https://doi.org/10.17188/1201326

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                    The Materials Project. Materials Data on Ca5Bi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201326.

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                    The Materials Project. Materials Data on Ca5Bi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201326

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                    The Materials Project. 2020.  
"Materials Data on Ca5Bi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201326.  https://www.osti.gov/servlets/purl/1201326. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1201326,

  title        = {Materials Data on Ca5Bi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.13–3.79 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.44 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.51 Å. In the fourth Ca site, Ca is bonded to five Bi atoms to form distorted edge-sharing CaBi5 square pyramids. There are one shorter (3.29 Å) and four longer (3.35 Å) Ca–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms.},

  doi          = {10.17188/1201326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201326

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