Materials Data on K3AuSe13 by Materials Project

doi:10.17188/1202700

Title: Materials Data on K3AuSe13 by Materials Project

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Abstract

K3AuSe13 crystallizes in the monoclinic P2/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 Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-28606

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; K3AuSe13; Au-K-Se

OSTI Identifier:: 1202700

DOI:: https://doi.org/10.17188/1202700

Citation Formats


                    The Materials Project. Materials Data on K3AuSe13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202700.

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                    The Materials Project. Materials Data on K3AuSe13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202700

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                    The Materials Project. 2020.  
"Materials Data on K3AuSe13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202700.  https://www.osti.gov/servlets/purl/1202700. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1202700,

  title        = {Materials Data on K3AuSe13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3AuSe13 crystallizes in the monoclinic P2/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 Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.62- site, Se+0.62- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.62- atom. In the sixth Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+0.62- site, Se+0.62- is bonded in a 2-coordinate geometry to two equivalent Se+0.62- atoms.},

  doi          = {10.17188/1202700},

  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/10.17188/1202700

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