Materials Data on Ca3VN3 by Materials Project

doi:10.17188/1312928

Title: Materials Data on Ca3VN3 by Materials Project

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Abstract

Ca3VN3 crystallizes in the orthorhombic Cmcm 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 distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.62 Å. V3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 7–50°. In the second N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-9029

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; Ca3VN3; Ca-N-V

OSTI Identifier:: 1312928

DOI:: https://doi.org/10.17188/1312928

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                    The Materials Project. Materials Data on Ca3VN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312928.

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                    The Materials Project. Materials Data on Ca3VN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312928

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                    The Materials Project. 2020.  
"Materials Data on Ca3VN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312928.  https://www.osti.gov/servlets/purl/1312928. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1312928,

  title        = {Materials Data on Ca3VN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3VN3 crystallizes in the orthorhombic Cmcm 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 distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.62 Å. V3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 7–50°. In the second N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°.},

  doi          = {10.17188/1312928},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1312928

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