Materials Data on ZrP2S7 by Materials Project

doi:10.17188/1205346

Title: Materials Data on ZrP2S7 by Materials Project

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Abstract

ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-31014

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; ZrP2S7; P-S-Zr

OSTI Identifier:: 1205346

DOI:: https://doi.org/10.17188/1205346

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                    The Materials Project. Materials Data on ZrP2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205346.

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                    The Materials Project. Materials Data on ZrP2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205346

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                    The Materials Project. 2020.  
"Materials Data on ZrP2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205346.  https://www.osti.gov/servlets/purl/1205346. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205346,

  title        = {Materials Data on ZrP2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.},

  doi          = {10.17188/1205346},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205346

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