Materials Data on Pr2SO2 by Materials Project

doi:10.17188/1183665

Title: Materials Data on Pr2SO2 by Materials Project

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Abstract

Pr2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.02 Å. There are three shorter (2.40 Å) and one longer (2.41 Å) Pr–O bond lengths. S2- is bonded to six equivalent Pr3+ atoms to form distorted SPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent SPr6 octahedra, and edges with six equivalent OPr4 tetrahedra. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent SPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent SPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-3236

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; Pr2SO2; O-Pr-S

OSTI Identifier:: 1183665

DOI:: https://doi.org/10.17188/1183665

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                    The Materials Project. Materials Data on Pr2SO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1183665.

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                    The Materials Project. Materials Data on Pr2SO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1183665

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                    The Materials Project. 2020.  
"Materials Data on Pr2SO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1183665.  https://www.osti.gov/servlets/purl/1183665. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1183665,

  title        = {Materials Data on Pr2SO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.02 Å. There are three shorter (2.40 Å) and one longer (2.41 Å) Pr–O bond lengths. S2- is bonded to six equivalent Pr3+ atoms to form distorted SPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent SPr6 octahedra, and edges with six equivalent OPr4 tetrahedra. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent SPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent SPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.},

  doi          = {10.17188/1183665},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1183665

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