Materials Data on BaCa2(PN2)6 by Materials Project

doi:10.17188/1279933

Title: Materials Data on BaCa2(PN2)6 by Materials Project

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Abstract

BaCa2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (2.99 Å) and six longer (3.09 Å) Ba–N bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ca–N bond distances ranging from 2.60–2.88 Å. 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 two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Ca2+, and two equivalent P5+ atoms.

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-6404

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-Ca-N-P; BaCa2(PN2)6; crystal structure

OSTI Identifier:: 1279933

DOI:: https://doi.org/10.17188/1279933

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                    Materials Data on BaCa2(PN2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279933.

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                    Materials Data on BaCa2(PN2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279933

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                    2020.  
"Materials Data on BaCa2(PN2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279933.  https://www.osti.gov/servlets/purl/1279933. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1279933,

  title        = {Materials Data on BaCa2(PN2)6 by Materials Project},

  
  abstractNote = {BaCa2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (2.99 Å) and six longer (3.09 Å) Ba–N bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ca–N bond distances ranging from 2.60–2.88 Å. 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 two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Ca2+, and two equivalent P5+ atoms.},

  doi          = {10.17188/1279933},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279933

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