Materials Data on Ca5Sb3 by Materials Project

doi:10.17188/1192572

Title: Materials Data on Ca5Sb3 by Materials Project

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Abstract

Ca5Sb3 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 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-17564

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; Ca5Sb3; Ca-Sb

OSTI Identifier:: 1192572

DOI:: https://doi.org/10.17188/1192572

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                    The Materials Project. Materials Data on Ca5Sb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192572.

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                    The Materials Project. Materials Data on Ca5Sb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192572

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                    The Materials Project. 2020.  
"Materials Data on Ca5Sb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192572.  https://www.osti.gov/servlets/purl/1192572. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1192572,

  title        = {Materials Data on Ca5Sb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Sb3 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 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.},

  doi          = {10.17188/1192572},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192572

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