Materials Data on Fe(PS3)2 by Materials Project

doi:10.17188/1289073

Title: Materials Data on Fe(PS3)2 by Materials Project

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Abstract

Fe(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom.

Publication Date:: 2020-07-22

Other Number(s):: mp-753614

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(PS3)2; Fe-P-S; crystal structure

OSTI Identifier:: 1289073

DOI:: https://doi.org/10.17188/1289073

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                    Materials Data on Fe(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289073.

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                    Materials Data on Fe(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289073

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                    2020.  
"Materials Data on Fe(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289073.  https://www.osti.gov/servlets/purl/1289073. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289073,

  title        = {Materials Data on Fe(PS3)2 by Materials Project},

  
  abstractNote = {Fe(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom.},

  doi          = {10.17188/1289073},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289073

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