Materials Data on LiTb(CuP)2 by Materials Project

doi:10.17188/1307974

Title: Materials Data on LiTb(CuP)2 by Materials Project

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Abstract

LiTb(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent TbP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.78 Å. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent TbP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Tb–P bond lengths are 2.88 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.35 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Tb3+, and four equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-8220

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; LiTb(CuP)2; Cu-Li-P-Tb

OSTI Identifier:: 1307974

DOI:: https://doi.org/10.17188/1307974

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                    The Materials Project. Materials Data on LiTb(CuP)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307974.

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                    The Materials Project. Materials Data on LiTb(CuP)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307974

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                    The Materials Project. 2020.  
"Materials Data on LiTb(CuP)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307974.  https://www.osti.gov/servlets/purl/1307974. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1307974,

  title        = {Materials Data on LiTb(CuP)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTb(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent TbP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.78 Å. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent TbP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Tb–P bond lengths are 2.88 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.35 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Tb3+, and four equivalent Cu1+ atoms.},

  doi          = {10.17188/1307974},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1307974

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