Materials Data on Li3CeBi2 by Materials Project

doi:10.17188/1350287

Title: Materials Data on Li3CeBi2 by Materials Project

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Abstract

Li3CeBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent CeLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent CeLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent CeLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. All Li–Li bond lengths are 2.95 Å. There are three shorter (2.83 Å) and one longer (2.98 Å) Li–Bi bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Ce, and six equivalent Bi atoms. Both Li–Ce bond lengths are 3.75 Å. All Li–Bi bond lengths are 3.30 Å. Ce is bonded to two equivalent Li and six equivalent Bi atoms to form CeLi2Bi6 octahedra that share corners with two equivalent CeLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent CeLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles aremore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1018762

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; Li3CeBi2; Bi-Ce-Li

OSTI Identifier:: 1350287

DOI:: https://doi.org/10.17188/1350287

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                    The Materials Project. Materials Data on Li3CeBi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350287.

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                    The Materials Project. Materials Data on Li3CeBi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1350287

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                    The Materials Project. 2020.  
"Materials Data on Li3CeBi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1350287.  https://www.osti.gov/servlets/purl/1350287. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1350287,

  title        = {Materials Data on Li3CeBi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3CeBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent CeLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent CeLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent CeLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. All Li–Li bond lengths are 2.95 Å. There are three shorter (2.83 Å) and one longer (2.98 Å) Li–Bi bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Ce, and six equivalent Bi atoms. Both Li–Ce bond lengths are 3.75 Å. All Li–Bi bond lengths are 3.30 Å. Ce is bonded to two equivalent Li and six equivalent Bi atoms to form CeLi2Bi6 octahedra that share corners with two equivalent CeLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent CeLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Bi bond lengths are 3.32 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Ce atoms.},

  doi          = {10.17188/1350287},

  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/10.17188/1350287

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