Materials Data on LiNd(PN2)4 by Materials Project

doi:10.17188/1663565

Title: Materials Data on LiNd(PN2)4 by Materials Project

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Abstract

LiNd(PN2)4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) P–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two P5+ atoms. In the second N3- site, N3- is bonded to one Li1+, one Nd3+, and two P5+ atoms to form distorted edge-sharing NLiNdP2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent P5+more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1195211

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; LiNd(PN2)4; Li-N-Nd-P

OSTI Identifier:: 1663565

DOI:: https://doi.org/10.17188/1663565

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                    The Materials Project. Materials Data on LiNd(PN2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663565.

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                    The Materials Project. Materials Data on LiNd(PN2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663565

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                    The Materials Project. 2020.  
"Materials Data on LiNd(PN2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663565.  https://www.osti.gov/servlets/purl/1663565. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1663565,

  title        = {Materials Data on LiNd(PN2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNd(PN2)4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) P–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two P5+ atoms. In the second N3- site, N3- is bonded to one Li1+, one Nd3+, and two P5+ atoms to form distorted edge-sharing NLiNdP2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two P5+ atoms.},

  doi          = {10.17188/1663565},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1663565

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