Materials Data on ScPS4 by Materials Project

doi:10.17188/1285563

Title: Materials Data on ScPS4 by Materials Project

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Abstract

ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-6999

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; ScPS4; P-S-Sc

OSTI Identifier:: 1285563

DOI:: https://doi.org/10.17188/1285563

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                    The Materials Project. Materials Data on ScPS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285563.

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                    The Materials Project. Materials Data on ScPS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285563

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                    The Materials Project. 2020.  
"Materials Data on ScPS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285563.  https://www.osti.gov/servlets/purl/1285563. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1285563,

  title        = {Materials Data on ScPS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.},

  doi          = {10.17188/1285563},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1285563

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