Materials Data on LiAl(CN2)2 by Materials Project

doi:10.17188/1740608

Title: Materials Data on LiAl(CN2)2 by Materials Project

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Abstract

LiAl(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent AlN6 octahedra. There are a spread of Li–N bond distances ranging from 2.28–2.34 Å. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share edges with two equivalent AlN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Al–N bond distances ranging from 2.00–2.05 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded to one Li1+, two equivalent Al3+, and one C4+ atom to form a mixture of distorted corner and edge-sharing NLiAl2C trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1204402

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; LiAl(CN2)2; Al-C-Li-N

OSTI Identifier:: 1740608

DOI:: https://doi.org/10.17188/1740608

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                    The Materials Project. Materials Data on LiAl(CN2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740608.

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                    The Materials Project. Materials Data on LiAl(CN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740608

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                    The Materials Project. 2020.  
"Materials Data on LiAl(CN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740608.  https://www.osti.gov/servlets/purl/1740608. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740608,

  title        = {Materials Data on LiAl(CN2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiAl(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent AlN6 octahedra. There are a spread of Li–N bond distances ranging from 2.28–2.34 Å. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share edges with two equivalent AlN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of Al–N bond distances ranging from 2.00–2.05 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded to one Li1+, two equivalent Al3+, and one C4+ atom to form a mixture of distorted corner and edge-sharing NLiAl2C trigonal pyramids.},

  doi          = {10.17188/1740608},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740608

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