Materials Data on La5B4N9 by Materials Project

doi:10.17188/1204043

Title: Materials Data on La5B4N9 by Materials Project

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Abstract

La5B4N9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first 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 2.48–3.08 Å. In the second 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 2.57–2.82 Å. In the third La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.40–2.86 Å. In the fourth 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 2.50–2.93 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) B–N bondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-29594

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; La5B4N9; B-La-N

OSTI Identifier:: 1204043

DOI:: https://doi.org/10.17188/1204043

Citation Formats


                    The Materials Project. Materials Data on La5B4N9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204043.

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                    The Materials Project. Materials Data on La5B4N9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204043

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                    The Materials Project. 2020.  
"Materials Data on La5B4N9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204043.  https://www.osti.gov/servlets/purl/1204043. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1204043,

  title        = {Materials Data on La5B4N9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La5B4N9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first 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 2.48–3.08 Å. In the second 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 2.57–2.82 Å. In the third La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.40–2.86 Å. In the fourth 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 2.50–2.93 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two equivalent B3+ atoms. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom.},

  doi          = {10.17188/1204043},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204043

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