Materials Data on Cs3Au2Br11 by Materials Project

doi:10.17188/1275402

Title: Materials Data on Cs3Au2Br11 by Materials Project

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Abstract

Cs3Au2Br11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-569984

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; Cs3Au2Br11; Au-Br-Cs

OSTI Identifier:: 1275402

DOI:: https://doi.org/10.17188/1275402

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                    The Materials Project. Materials Data on Cs3Au2Br11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275402.

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                    The Materials Project. Materials Data on Cs3Au2Br11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275402

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                    The Materials Project. 2020.  
"Materials Data on Cs3Au2Br11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275402.  https://www.osti.gov/servlets/purl/1275402. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275402,

  title        = {Materials Data on Cs3Au2Br11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Au2Br11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Br1- atom. The Br–Br bond length is 2.58 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Br1- atom. The Br–Br bond length is 2.59 Å. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Au4+ atom. In the seventh Br1- site, Br1- is bonded to three Cs1+ and one Au4+ atom to form distorted edge-sharing BrCs3Au tetrahedra. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Au4+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Au4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Au4+ atom. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Br1- atoms.},

  doi          = {10.17188/1275402},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275402

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