Materials Data on BaP2 by Materials Project

doi:10.17188/1666795

Title: Materials Data on BaP2 by Materials Project

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Abstract

BaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P1- atoms to form BaP6 octahedra that share corners with four equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 30–82°. There are four shorter (3.28 Å) and two longer (3.31 Å) Ba–P bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Ba2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 5-coordinate geometry to three Ba2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Ba2+ and two P1- atoms to form distorted PBa4P2 octahedra that share corners with two equivalent BaP6 octahedra and corners with seven equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–104°.

Publication Date:: Tue Jul 14 04:00:00 UTC 2020

Other Number(s):: mp-1105095

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-P; BaP2; crystal structure

OSTI Identifier:: 1666795

DOI:: https://doi.org/10.17188/1666795

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                    Materials Data on BaP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666795.

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                    Materials Data on BaP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666795

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                    2020.  
"Materials Data on BaP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666795.  https://www.osti.gov/servlets/purl/1666795. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1666795,

  title        = {Materials Data on BaP2 by Materials Project},

  
  abstractNote = {BaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P1- atoms to form BaP6 octahedra that share corners with four equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 30–82°. There are four shorter (3.28 Å) and two longer (3.31 Å) Ba–P bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Ba2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 5-coordinate geometry to three Ba2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Ba2+ and two P1- atoms to form distorted PBa4P2 octahedra that share corners with two equivalent BaP6 octahedra and corners with seven equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–104°.},

  doi          = {10.17188/1666795},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 04:00:00 UTC 2020},

  month        = {Tue Jul 14 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1666795

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