Materials Data on Li4CuF5 by Materials Project

doi:10.17188/1288807

Title: Materials Data on Li4CuF5 by Materials Project

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Abstract

Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 1.99–2.20 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.05 Å) and four longer (2.32 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second F1- site, F1- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-752773

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; Li4CuF5; Cu-F-Li

OSTI Identifier:: 1288807

DOI:: https://doi.org/10.17188/1288807

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                    The Materials Project. Materials Data on Li4CuF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288807.

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                    The Materials Project. Materials Data on Li4CuF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288807

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                    The Materials Project. 2020.  
"Materials Data on Li4CuF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288807.  https://www.osti.gov/servlets/purl/1288807. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1288807,

  title        = {Materials Data on Li4CuF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five equivalent LiF6 octahedra, edges with three equivalent CuF6 octahedra, and edges with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 1.99–2.20 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.05 Å) and four longer (2.32 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second F1- site, F1- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi5Cu octahedra and edges with twelve FLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth F1- site, F1- is bonded to five equivalent Li1+ and one Cu1+ atom to form FLi5Cu octahedra that share corners with six FLi4Cu2 octahedra and edges with twelve FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of F–Li bond distances ranging from 1.99–2.15 Å.},

  doi          = {10.17188/1288807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288807

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