Materials Data on Ca11Sb10 by Materials Project

doi:10.17188/1188664

Title: Materials Data on Ca11Sb10 by Materials Project

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Abstract

Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted edge, corner, and face-sharing CaSb7 pentagonal bipyramids. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 2.98–3.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Sb+2.20- atoms. There are four shorter (3.52 Å) and five longer (3.59 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 3.20–3.49 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 11-coordinate geometry to seven Ca2+ and four Sb+2.20- atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-12241

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; Ca11Sb10; Ca-Sb

OSTI Identifier:: 1188664

DOI:: https://doi.org/10.17188/1188664

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                    The Materials Project. Materials Data on Ca11Sb10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188664.

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                    The Materials Project. Materials Data on Ca11Sb10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188664

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                    The Materials Project. 2020.  
"Materials Data on Ca11Sb10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188664.  https://www.osti.gov/servlets/purl/1188664. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1188664,

  title        = {Materials Data on Ca11Sb10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted edge, corner, and face-sharing CaSb7 pentagonal bipyramids. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 2.98–3.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Sb+2.20- atoms. There are four shorter (3.52 Å) and five longer (3.59 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 3.20–3.49 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 11-coordinate geometry to seven Ca2+ and four Sb+2.20- atoms. There are two shorter (3.05 Å) and two longer (3.34 Å) Sb–Sb bond lengths. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 10-coordinate geometry to eight Ca2+ and two Sb+2.20- atoms. The Sb–Sb bond length is 2.99 Å.},

  doi          = {10.17188/1188664},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1188664

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