Materials Data on Ca11(FeN5)2 by Materials Project

doi:10.17188/1318125

Title: Materials Data on Ca11(FeN5)2 by Materials Project

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Abstract

Ca11(FeN5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.27–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mvc-11164

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; Ca11(FeN5)2; Ca-Fe-N

OSTI Identifier:: 1318125

DOI:: https://doi.org/10.17188/1318125

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                    The Materials Project. Materials Data on Ca11(FeN5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318125.

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                    The Materials Project. Materials Data on Ca11(FeN5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318125

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                    The Materials Project. 2020.  
"Materials Data on Ca11(FeN5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318125.  https://www.osti.gov/servlets/purl/1318125. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1318125,

  title        = {Materials Data on Ca11(FeN5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca11(FeN5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.27–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.30–3.03 Å. In the seventh Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Fe–N bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Fe–N bond length. There are six inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the second N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the third N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the fourth N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the fifth N+2.80- site, N+2.80- is bonded to six Ca2+ atoms to form edge-sharing NCa6 octahedra. In the sixth N+2.80- site, N+2.80- is bonded to five Ca2+ atoms to form a mixture of corner and edge-sharing NCa5 trigonal bipyramids.},

  doi          = {10.17188/1318125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318125

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