Materials Data on V2PS10 by Materials Project

doi:10.17188/1280822

Title: Materials Data on V2PS10 by Materials Project

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Abstract

V2PS10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two V2PS10 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.37–2.61 Å. In the second V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.38–2.62 Å. In the third V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.60 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. Theremore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-648414

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; V2PS10; P-S-V

OSTI Identifier:: 1280822

DOI:: https://doi.org/10.17188/1280822

Citation Formats


                    The Materials Project. Materials Data on V2PS10 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1280822.

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                    The Materials Project. Materials Data on V2PS10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280822

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                    The Materials Project. 2017.  
"Materials Data on V2PS10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280822.  https://www.osti.gov/servlets/purl/1280822. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1280822,

  title        = {Materials Data on V2PS10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2PS10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two V2PS10 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.37–2.61 Å. In the second V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.38–2.62 Å. In the third V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.60 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.37–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two VS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.00–2.18 Å. In the second P5+ site, P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two VS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.18 Å. There are twenty inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.00 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the third S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom. In the fourth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom. In the fifth 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 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the tenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.00 Å. In the eleventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the twelfth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the thirteenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the fourteenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the fifteenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one P5+ and one S+1.20- atom. In the sixteenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one P5+ atom. In the seventeenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the eighteenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one P5+ atom. In the nineteenth S+1.20- site, S+1.20- is bonded in a distorted L-shaped geometry to one V+3.50+ and one P5+ atom. In the twentieth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom.},

  doi          = {10.17188/1280822},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1280822

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