Materials Data on K5Fe2Te5 by Materials Project

doi:10.17188/1696014

Title: Materials Data on K5Fe2Te5 by Materials Project

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Abstract

K5Fe2Te5 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share edges with six equivalent FeTe4 tetrahedra. All K–Te bond lengths are 3.50 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–4.17 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–3.95 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.72 Å. Fe+2.50+ is bonded to four Te2- atoms to form FeTe4 tetrahedra that share an edgeedge with one KTe6 octahedra and edges with two equivalent FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.60–2.63 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight K1+ atoms. In the second Te2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196434

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; K5Fe2Te5; Fe-K-Te

OSTI Identifier:: 1696014

DOI:: https://doi.org/10.17188/1696014

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                    The Materials Project. Materials Data on K5Fe2Te5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1696014.

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                    The Materials Project. Materials Data on K5Fe2Te5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696014

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                    The Materials Project. 2019.  
"Materials Data on K5Fe2Te5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696014.  https://www.osti.gov/servlets/purl/1696014. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1696014,

  title        = {Materials Data on K5Fe2Te5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K5Fe2Te5 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share edges with six equivalent FeTe4 tetrahedra. All K–Te bond lengths are 3.50 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–4.17 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–3.95 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.72 Å. Fe+2.50+ is bonded to four Te2- atoms to form FeTe4 tetrahedra that share an edgeedge with one KTe6 octahedra and edges with two equivalent FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.60–2.63 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight K1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to six K1+ and three equivalent Fe+2.50+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.50+ atom.},

  doi          = {10.17188/1696014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1696014

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