Materials Data on K2Fe(PSe3)2 by Materials Project

doi:10.17188/1693311

Title: Materials Data on K2Fe(PSe3)2 by Materials Project

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Abstract

K2Fe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.98 Å. Fe2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.62–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Fe2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1191175

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-K-P-Se; K2Fe(PSe3)2; crystal structure

OSTI Identifier:: 1693311

DOI:: https://doi.org/10.17188/1693311

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                    Materials Data on K2Fe(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1693311.

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                    Materials Data on K2Fe(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1693311

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                    2020.  
"Materials Data on K2Fe(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1693311.  https://www.osti.gov/servlets/purl/1693311. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1693311,

  title        = {Materials Data on K2Fe(PSe3)2 by Materials Project},

  
  abstractNote = {K2Fe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.98 Å. Fe2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.62–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Fe2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.},

  doi          = {10.17188/1693311},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1693311

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