Materials Data on Ba3P14 by Materials Project

doi:10.17188/1188478

Title: Materials Data on Ba3P14 by Materials Project

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Abstract

Ba3P14 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 7-coordinate geometry to ten P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.44 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two P+0.43- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1195

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; Ba3P14; Ba-P

OSTI Identifier:: 1188478

DOI:: https://doi.org/10.17188/1188478

Citation Formats


                    The Materials Project. Materials Data on Ba3P14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188478.

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                    The Materials Project. Materials Data on Ba3P14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188478

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                    The Materials Project. 2020.  
"Materials Data on Ba3P14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188478.  https://www.osti.gov/servlets/purl/1188478. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188478,

  title        = {Materials Data on Ba3P14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3P14 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 7-coordinate geometry to ten P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight P+0.43- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.44 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three P+0.43- atoms. There are a spread of P–P bond distances ranging from 2.17–2.31 Å. In the second P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two P+0.43- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. In the fifth P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form distorted corner-sharing PBaP3 tetrahedra. Both P–P bond lengths are 2.21 Å. In the sixth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBaP3 tetrahedra, corners with four PBa3P2 trigonal bipyramids, and edges with three PBa3P2 trigonal bipyramids. In the seventh P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBaP3 tetrahedra, corners with six PBa3P2 trigonal bipyramids, and edges with two equivalent PBa3P2 trigonal bipyramids.},

  doi          = {10.17188/1188478},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188478

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