Materials Data on Nb(PS4)2 by Materials Project

doi:10.17188/1271147

Title: Materials Data on Nb(PS4)2 by Materials Project

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Abstract

P2NbS8 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P2NbS8 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S+1.88- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.68 Å. P5+ is bonded to four S+1.88- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. There are five inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the second S+1.88- site, S+1.88- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom.

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-559923

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; Nb(PS4)2; Nb-P-S; crystal structure

OSTI Identifier:: 1271147

DOI:: https://doi.org/10.17188/1271147

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                    Materials Data on Nb(PS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271147.

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                    Materials Data on Nb(PS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271147

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                    2020.  
"Materials Data on Nb(PS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271147.  https://www.osti.gov/servlets/purl/1271147. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1271147,

  title        = {Materials Data on Nb(PS4)2 by Materials Project},

  
  abstractNote = {P2NbS8 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P2NbS8 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S+1.88- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.68 Å. P5+ is bonded to four S+1.88- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. There are five inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the second S+1.88- site, S+1.88- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom.},

  doi          = {10.17188/1271147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1271147

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