Materials Data on KAlSb4 by Materials Project

doi:10.17188/1203720

Title: Materials Data on KAlSb4 by Materials Project

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Abstract

KAlSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.73 Å. Al3+ is bonded to four Sb1- atoms to form corner-sharing AlSb4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Al–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to three equivalent K1+, two equivalent Al3+, and one Sb1- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-29373

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; KAlSb4; Al-K-Sb

OSTI Identifier:: 1203720

DOI:: https://doi.org/10.17188/1203720

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                    The Materials Project. Materials Data on KAlSb4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1203720.

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                    The Materials Project. Materials Data on KAlSb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203720

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                    The Materials Project. 2017.  
"Materials Data on KAlSb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203720.  https://www.osti.gov/servlets/purl/1203720. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1203720,

  title        = {Materials Data on KAlSb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAlSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.73 Å. Al3+ is bonded to four Sb1- atoms to form corner-sharing AlSb4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Al–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to three equivalent K1+, two equivalent Al3+, and one Sb1- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.},

  doi          = {10.17188/1203720},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1203720

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