Materials Data on Li2NdAs2 by Materials Project

doi:10.17188/1305336

Title: Materials Data on Li2NdAs2 by Materials Project

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Abstract

Li2NdAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with six equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent NdAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are three shorter (2.64 Å) and one longer (2.67 Å) Li–As bond lengths. Nd3+ is bonded to six equivalent As+2.50- atoms to form NdAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Nd–As bond lengths are 3.01 Å. As+2.50- is bonded to four equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing AsLi4Nd3 pentagonal bipyramids.

Authors:: The Materials Project

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

Other Number(s):: mp-7779

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; Li2NdAs2; As-Li-Nd

OSTI Identifier:: 1305336

DOI:: https://doi.org/10.17188/1305336

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                    The Materials Project. Materials Data on Li2NdAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305336.

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                    The Materials Project. Materials Data on Li2NdAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305336

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                    The Materials Project. 2020.  
"Materials Data on Li2NdAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305336.  https://www.osti.gov/servlets/purl/1305336. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1305336,

  title        = {Materials Data on Li2NdAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2NdAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with six equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent NdAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are three shorter (2.64 Å) and one longer (2.67 Å) Li–As bond lengths. Nd3+ is bonded to six equivalent As+2.50- atoms to form NdAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Nd–As bond lengths are 3.01 Å. As+2.50- is bonded to four equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing AsLi4Nd3 pentagonal bipyramids.},

  doi          = {10.17188/1305336},

  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/10.17188/1305336

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