Materials Data on Ba(PN2)2 by Materials Project

doi:10.17188/1204281

Title: Materials Data on Ba(PN2)2 by Materials Project

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Abstract

Ba(PN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form distorted BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.05 Å) and six longer (3.40 Å) Ba–N bond lengths. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent P5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-2983

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; Ba(PN2)2; Ba-N-P

OSTI Identifier:: 1204281

DOI:: https://doi.org/10.17188/1204281

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                    The Materials Project. Materials Data on Ba(PN2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204281.

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                    The Materials Project. Materials Data on Ba(PN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204281

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                    The Materials Project. 2020.  
"Materials Data on Ba(PN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204281.  https://www.osti.gov/servlets/purl/1204281. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1204281,

  title        = {Materials Data on Ba(PN2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(PN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form distorted BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.05 Å) and six longer (3.40 Å) Ba–N bond lengths. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent P5+ atoms.},

  doi          = {10.17188/1204281},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1204281

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