Materials Data on Pr(CdP)3 by Materials Project

doi:10.17188/1186966

Title: Materials Data on Pr(CdP)3 by Materials Project

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Abstract

PrCd3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent CdP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Pr–P bond lengths are 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cd–P bond lengths are 2.50 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent CdP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (2.62 Å) and three longer (2.70 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Cd2+ atoms to form PCd5 trigonal bipyramids that share corners with six equivalent PPr3Cd3 octahedra and corners with six equivalent PCd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 67°. In the second P3- site, P3- is bonded to three equivalent Pr3+ andmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-10334

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; Pr(CdP)3; Cd-P-Pr

OSTI Identifier:: 1186966

DOI:: https://doi.org/10.17188/1186966

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                    The Materials Project. Materials Data on Pr(CdP)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186966.

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                    The Materials Project. Materials Data on Pr(CdP)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186966

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                    The Materials Project. 2020.  
"Materials Data on Pr(CdP)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186966.  https://www.osti.gov/servlets/purl/1186966. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1186966,

  title        = {Materials Data on Pr(CdP)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrCd3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent CdP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Pr–P bond lengths are 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cd–P bond lengths are 2.50 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent CdP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (2.62 Å) and three longer (2.70 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Cd2+ atoms to form PCd5 trigonal bipyramids that share corners with six equivalent PPr3Cd3 octahedra and corners with six equivalent PCd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 67°. In the second P3- site, P3- is bonded to three equivalent Pr3+ and three equivalent Cd2+ atoms to form PPr3Cd3 octahedra that share corners with three equivalent PPr3Cd3 octahedra, corners with three equivalent PCd5 trigonal bipyramids, and edges with nine equivalent PPr3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1186966},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1186966

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