Materials Data on BaCa3(CuN2)2 by Materials Project

doi:10.17188/1319312

Title: Materials Data on BaCa3(CuN2)2 by Materials Project

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Abstract

BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first 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 2.33–2.56 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 2.40–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- ismore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mvc-14842

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; BaCa3(CuN2)2; Ba-Ca-Cu-N

OSTI Identifier:: 1319312

DOI:: https://doi.org/10.17188/1319312

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                    The Materials Project. Materials Data on BaCa3(CuN2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319312.

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                    The Materials Project. Materials Data on BaCa3(CuN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319312

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                    The Materials Project. 2020.  
"Materials Data on BaCa3(CuN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319312.  https://www.osti.gov/servlets/purl/1319312. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1319312,

  title        = {Materials Data on BaCa3(CuN2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first 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 2.33–2.56 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 2.40–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the second N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the third N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Ca2+, and one Cu2+ atom.},

  doi          = {10.17188/1319312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1319312

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BaCa4(CuN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ba–N bond lengths are 2.92 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.51 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. N3- is bonded to one Ba2+, four equivalent Ca2+, and one Cu1+ atom to form a mixture ofmore »« less
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