Materials Data on Nb2PS10 by Materials Project

doi:10.17188/1280841

Title: Materials Data on Nb2PS10 by Materials Project

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Abstract

PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-648932

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; Nb2PS10; Nb-P-S

OSTI Identifier:: 1280841

DOI:: https://doi.org/10.17188/1280841

Citation Formats


                    The Materials Project. Materials Data on Nb2PS10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280841.

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                    The Materials Project. Materials Data on Nb2PS10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280841

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                    The Materials Project. 2020.  
"Materials Data on Nb2PS10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280841.  https://www.osti.gov/servlets/purl/1280841. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280841,

  title        = {Materials Data on Nb2PS10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.05 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.07 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the ninth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one P5+ atom.},

  doi          = {10.17188/1280841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1280841

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