Materials Data on CePS4 by Materials Project

doi:10.17188/1271971

Title: Materials Data on CePS4 by Materials Project

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Abstract

CePS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.00 Å) Ce–S bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.06 Å) Ce–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent CeS8 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 Ce3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-561261

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; CePS4; Ce-P-S

OSTI Identifier:: 1271971

DOI:: https://doi.org/10.17188/1271971

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                    The Materials Project. Materials Data on CePS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271971.

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                    The Materials Project. Materials Data on CePS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271971

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                    The Materials Project. 2020.  
"Materials Data on CePS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271971.  https://www.osti.gov/servlets/purl/1271971. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1271971,

  title        = {Materials Data on CePS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CePS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.00 Å) Ce–S bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.06 Å) Ce–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent CeS8 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 Ce3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one P5+ atom.},

  doi          = {10.17188/1271971},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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