Materials Data on Cs6K3GaSb4 by Materials Project

doi:10.17188/1266100

Title: Materials Data on Cs6K3GaSb4 by Materials Project

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Abstract

Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four equivalent Cs1+, one K1+, and five Sb3- atoms. There are two shorter (4.15 Å) and two longer (4.17 Å) Cs–Cs bond lengths. The Cs–K bond length is 3.84 Å. There are a spread of Cs–Sb bond distances ranging from 4.08–4.27 Å. K1+ is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Sb3- atoms. There are two shorter (3.64 Å) and two longer (3.72 Å) K–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to eight equivalent Cs1+, two equivalent K1+, and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent Cs1+ and six equivalent K1+ atoms to form face-sharing SbCs6K6 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-541811

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; Cs6K3GaSb4; Cs-Ga-K-Sb

OSTI Identifier:: 1266100

DOI:: https://doi.org/10.17188/1266100

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                    The Materials Project. Materials Data on Cs6K3GaSb4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266100.

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                    The Materials Project. Materials Data on Cs6K3GaSb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266100

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                    The Materials Project. 2020.  
"Materials Data on Cs6K3GaSb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266100.  https://www.osti.gov/servlets/purl/1266100. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1266100,

  title        = {Materials Data on Cs6K3GaSb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs6K3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to four equivalent Cs1+, one K1+, and five Sb3- atoms. There are two shorter (4.15 Å) and two longer (4.17 Å) Cs–Cs bond lengths. The Cs–K bond length is 3.84 Å. There are a spread of Cs–Sb bond distances ranging from 4.08–4.27 Å. K1+ is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Sb3- atoms. There are two shorter (3.64 Å) and two longer (3.72 Å) K–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to eight equivalent Cs1+, two equivalent K1+, and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent Cs1+ and six equivalent K1+ atoms to form face-sharing SbCs6K6 cuboctahedra.},

  doi          = {10.17188/1266100},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1266100

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