Materials Data on Na3Ca3AlSb4 by Materials Project

doi:10.17188/1662855

Title: Materials Data on Na3Ca3AlSb4 by Materials Project

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Abstract

Na3Ca3AlSb4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 tetrahedra that share corners with two equivalent AlSb4 tetrahedra, corners with eight equivalent NaSb4 tetrahedra, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.05–3.32 Å. Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.26–3.73 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six equivalent NaSb4 tetrahedra and edges with three equivalent NaSb4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.75 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Ca2+, and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Na1+, six equivalent Ca2+, and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1190339

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; Na3Ca3AlSb4; Al-Ca-Na-Sb

OSTI Identifier:: 1662855

DOI:: https://doi.org/10.17188/1662855

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                    The Materials Project. Materials Data on Na3Ca3AlSb4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662855.

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                    The Materials Project. Materials Data on Na3Ca3AlSb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662855

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                    The Materials Project. 2020.  
"Materials Data on Na3Ca3AlSb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662855.  https://www.osti.gov/servlets/purl/1662855. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1662855,

  title        = {Materials Data on Na3Ca3AlSb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Ca3AlSb4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 tetrahedra that share corners with two equivalent AlSb4 tetrahedra, corners with eight equivalent NaSb4 tetrahedra, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.05–3.32 Å. Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.26–3.73 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six equivalent NaSb4 tetrahedra and edges with three equivalent NaSb4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.75 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Ca2+, and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Na1+, six equivalent Ca2+, and one Al3+ atom.},

  doi          = {10.17188/1662855},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662855

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