Materials Data on Pr3HfSb5 by Materials Project

doi:10.17188/1732642

Title: Materials Data on Pr3HfSb5 by Materials Project

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Abstract

Pr3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.41 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.96 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbPr5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.19 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1209778

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; Pr3HfSb5; Hf-Pr-Sb

OSTI Identifier:: 1732642

DOI:: https://doi.org/10.17188/1732642

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                    The Materials Project. Materials Data on Pr3HfSb5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732642.

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                    The Materials Project. Materials Data on Pr3HfSb5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732642

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                    The Materials Project. 2020.  
"Materials Data on Pr3HfSb5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732642.  https://www.osti.gov/servlets/purl/1732642. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732642,

  title        = {Materials Data on Pr3HfSb5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.41 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.96 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbPr5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.19 Å.},

  doi          = {10.17188/1732642},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732642

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