Materials Data on Cs6GaSb3 by Materials Project

doi:10.17188/1313521

Title: Materials Data on Cs6GaSb3 by Materials Project

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Abstract

Cs6GaSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.08–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.07–4.12 Å. In the fourth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.88–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.13–4.18 Å. In the sixth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 trigonal pyramids. There are one shorter (3.93 Å) and three longer (3.95 Å)more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-9697

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; Cs6GaSb3; Cs-Ga-Sb

OSTI Identifier:: 1313521

DOI:: https://doi.org/10.17188/1313521

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                    The Materials Project. Materials Data on Cs6GaSb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313521.

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                    The Materials Project. Materials Data on Cs6GaSb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313521

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                    The Materials Project. 2020.  
"Materials Data on Cs6GaSb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313521.  https://www.osti.gov/servlets/purl/1313521. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1313521,

  title        = {Materials Data on Cs6GaSb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs6GaSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.08–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.07–4.12 Å. In the fourth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.88–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.13–4.18 Å. In the sixth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 trigonal pyramids. There are one shorter (3.93 Å) and three longer (3.95 Å) Cs–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.66–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom.},

  doi          = {10.17188/1313521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313521

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