Materials Data on K3Au3Br8 by Materials Project

doi:10.17188/1732631

Title: Materials Data on K3Au3Br8 by Materials Project

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Abstract

K3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.84 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.83 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.50–3.32 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–3.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted edge and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1211803

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; K3Au3Br8; Au-Br-K

OSTI Identifier:: 1732631

DOI:: https://doi.org/10.17188/1732631

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                    The Materials Project. Materials Data on K3Au3Br8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732631.

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                    The Materials Project. Materials Data on K3Au3Br8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732631

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                    The Materials Project. 2020.  
"Materials Data on K3Au3Br8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732631.  https://www.osti.gov/servlets/purl/1732631. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1732631,

  title        = {Materials Data on K3Au3Br8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.84 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.83 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.50–3.32 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–3.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted edge and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.},

  doi          = {10.17188/1732631},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732631

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