Materials Data on LaCrN3 by Materials Project

doi:10.17188/1316905

Title: Materials Data on LaCrN3 by Materials Project

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Abstract

LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.89 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.42–2.59 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Cr–N bond distances ranging from 1.65–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ andmore » two equivalent Cr6+ atoms.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-989612

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; LaCrN3; Cr-La-N

OSTI Identifier:: 1316905

DOI:: https://doi.org/10.17188/1316905

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                    The Materials Project. Materials Data on LaCrN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316905.

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                    The Materials Project. Materials Data on LaCrN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316905

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                    The Materials Project. 2020.  
"Materials Data on LaCrN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316905.  https://www.osti.gov/servlets/purl/1316905. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316905,

  title        = {Materials Data on LaCrN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.89 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.42–2.59 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Cr–N bond distances ranging from 1.65–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Cr6+ atoms.},

  doi          = {10.17188/1316905},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316905

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