Materials Data on PrPS4 by Materials Project

doi:10.17188/1207671

Title: Materials Data on PrPS4 by Materials Project

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Abstract

PrPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight S2- atoms to form distorted PrS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.03 Å) Pr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent PrS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-3954

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; PrPS4; P-Pr-S

OSTI Identifier:: 1207671

DOI:: https://doi.org/10.17188/1207671

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                    The Materials Project. Materials Data on PrPS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207671.

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                    The Materials Project. Materials Data on PrPS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207671

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                    The Materials Project. 2020.  
"Materials Data on PrPS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207671.  https://www.osti.gov/servlets/purl/1207671. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207671,

  title        = {Materials Data on PrPS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight S2- atoms to form distorted PrS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.03 Å) Pr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent PrS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom.},

  doi          = {10.17188/1207671},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207671

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