Materials Data on LiTm2Cl5 by Materials Project

doi:10.17188/1275764

Title: Materials Data on LiTm2Cl5 by Materials Project

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Abstract

LiTm2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Cl bond distances ranging from 2.41–2.81 Å. Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.56–3.17 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent ClLiTm3 tetrahedra, edges with two equivalent ClLiTm3 tetrahedra, and edges with two equivalent ClTm4 trigonal pyramids. In the second Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Tm atoms. In the third Cl site, Cl is bonded to one Li and three equivalent Tm atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent ClLiTm3 tetrahedra, corners with four equivalent ClTm4 trigonal pyramids, edges with two equivalent ClLiTm3 tetrahedra, and an edgeedge with one ClTm4 trigonal pyramid.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-570542

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; LiTm2Cl5; Cl-Li-Tm

OSTI Identifier:: 1275764

DOI:: https://doi.org/10.17188/1275764

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                    The Materials Project. Materials Data on LiTm2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275764.

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                    The Materials Project. Materials Data on LiTm2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275764

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                    The Materials Project. 2020.  
"Materials Data on LiTm2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275764.  https://www.osti.gov/servlets/purl/1275764. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1275764,

  title        = {Materials Data on LiTm2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTm2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Cl bond distances ranging from 2.41–2.81 Å. Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.56–3.17 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent ClLiTm3 tetrahedra, edges with two equivalent ClLiTm3 tetrahedra, and edges with two equivalent ClTm4 trigonal pyramids. In the second Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Tm atoms. In the third Cl site, Cl is bonded to one Li and three equivalent Tm atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent ClLiTm3 tetrahedra, corners with four equivalent ClTm4 trigonal pyramids, edges with two equivalent ClLiTm3 tetrahedra, and an edgeedge with one ClTm4 trigonal pyramid.},

  doi          = {10.17188/1275764},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275764

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