Materials Data on Ca2CuN2 by Materials Project

doi:10.17188/1318959

Title: Materials Data on Ca2CuN2 by Materials Project

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Abstract

Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mvc-13711

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; Ca2CuN2; Ca-Cu-N

OSTI Identifier:: 1318959

DOI:: https://doi.org/10.17188/1318959

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                    The Materials Project. Materials Data on Ca2CuN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318959.

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                    The Materials Project. Materials Data on Ca2CuN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318959

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                    The Materials Project. 2020.  
"Materials Data on Ca2CuN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318959.  https://www.osti.gov/servlets/purl/1318959. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1318959,

  title        = {Materials Data on Ca2CuN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.87–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cu2+ atom to form a mixture of corner and edge-sharing NCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°.},

  doi          = {10.17188/1318959},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1318959

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