Materials Data on Pr5B2C5 by Materials Project

doi:10.17188/1276295

Title: Materials Data on Pr5B2C5 by Materials Project

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Abstract

Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C3- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three equivalent PrC5 square pyramids, edges with two equivalent PrC6 octahedra, and edges with six equivalent PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Pr–C bond distances ranging from 2.56–2.92 Å. In the second Pr3+ site, Pr3+ is bonded to six C3- atoms to form PrC6 octahedra that share corners with two equivalent PrC6 octahedra, corners with eight equivalent PrC5 square pyramids, and edges with eight equivalent PrC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pr–C bond distances ranging from 2.65–2.90 Å. B is bonded in a linear geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Pr3+ and one B atom. In the second C3- site, C3- is bonded to six Pr3+ atoms tomore »« less

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-571510

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; Pr5B2C5; B-C-Pr

OSTI Identifier:: 1276295

DOI:: https://doi.org/10.17188/1276295

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                    The Materials Project. Materials Data on Pr5B2C5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1276295.

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                    The Materials Project. Materials Data on Pr5B2C5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276295

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                    The Materials Project. 2017.  
"Materials Data on Pr5B2C5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276295.  https://www.osti.gov/servlets/purl/1276295. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1276295,

  title        = {Materials Data on Pr5B2C5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C3- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three equivalent PrC5 square pyramids, edges with two equivalent PrC6 octahedra, and edges with six equivalent PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Pr–C bond distances ranging from 2.56–2.92 Å. In the second Pr3+ site, Pr3+ is bonded to six C3- atoms to form PrC6 octahedra that share corners with two equivalent PrC6 octahedra, corners with eight equivalent PrC5 square pyramids, and edges with eight equivalent PrC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pr–C bond distances ranging from 2.65–2.90 Å. B is bonded in a linear geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Pr3+ and one B atom. In the second C3- site, C3- is bonded to six Pr3+ atoms to form corner-sharing CPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1276295},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1276295

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