Materials Data on La3(VN3)2 by Materials Project

doi:10.17188/1205381

Title: Materials Data on La3(VN3)2 by Materials Project

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Abstract

La3V2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.58–2.78 Å. V+4.50+ is bonded to five N3- atoms to form corner-sharing VN5 square pyramids. There is one shorter (1.81 Å) and four longer (1.98 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent V+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NLa4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one V+4.50+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-31054

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; La3(VN3)2; La-N-V

OSTI Identifier:: 1205381

DOI:: https://doi.org/10.17188/1205381

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                    The Materials Project. Materials Data on La3(VN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205381.

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                    The Materials Project. Materials Data on La3(VN3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205381

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                    The Materials Project. 2020.  
"Materials Data on La3(VN3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205381.  https://www.osti.gov/servlets/purl/1205381. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1205381,

  title        = {Materials Data on La3(VN3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3V2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.58–2.78 Å. V+4.50+ is bonded to five N3- atoms to form corner-sharing VN5 square pyramids. There is one shorter (1.81 Å) and four longer (1.98 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent V+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NLa4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one V+4.50+ atom.},

  doi          = {10.17188/1205381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205381

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