Materials Data on Ca11N8 by Materials Project

doi:10.17188/1283693

Title: Materials Data on Ca11N8 by Materials Project

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Abstract

Ca11N8 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent N+2.75- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N+2.75- atoms to form CaN5 trigonal bipyramids that share corners with two equivalent CaN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, and edges with four equivalent CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.46–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to four N+2.75- atoms to form CaN4 tetrahedra that share corners with four equivalent CaN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.43 Å. In the fourth Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N+2.75- atoms. All Ca–N bond lengths are 2.50 Å. There are three inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to six Ca2+ atoms to form a mixturemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-680640

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; Ca11N8; Ca-N

OSTI Identifier:: 1283693

DOI:: https://doi.org/10.17188/1283693

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                    The Materials Project. Materials Data on Ca11N8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283693.

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                    The Materials Project. Materials Data on Ca11N8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283693

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                    The Materials Project. 2020.  
"Materials Data on Ca11N8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283693.  https://www.osti.gov/servlets/purl/1283693. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1283693,

  title        = {Materials Data on Ca11N8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca11N8 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent N+2.75- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N+2.75- atoms to form CaN5 trigonal bipyramids that share corners with two equivalent CaN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, and edges with four equivalent CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.46–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to four N+2.75- atoms to form CaN4 tetrahedra that share corners with four equivalent CaN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.43 Å. In the fourth Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N+2.75- atoms. All Ca–N bond lengths are 2.50 Å. There are three inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N+2.75- site, N+2.75- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the third N+2.75- site, N+2.75- is bonded to six Ca2+ atoms to form a mixture of distorted edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°.},

  doi          = {10.17188/1283693},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1283693

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