Materials Data on SrLiAlF6 by Materials Project

doi:10.17188/1666872

Title: Materials Data on SrLiAlF6 by Materials Project

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Abstract

LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. Sr2+ is bonded to six F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Sr–F bond distances ranging from 2.45–2.47 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1195827

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; SrLiAlF6; Al-F-Li-Sr

OSTI Identifier:: 1666872

DOI:: https://doi.org/10.17188/1666872

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                    The Materials Project. Materials Data on SrLiAlF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666872.

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                    The Materials Project. Materials Data on SrLiAlF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666872

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                    The Materials Project. 2020.  
"Materials Data on SrLiAlF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666872.  https://www.osti.gov/servlets/purl/1666872. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1666872,

  title        = {Materials Data on SrLiAlF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. Sr2+ is bonded to six F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Sr–F bond distances ranging from 2.45–2.47 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom.},

  doi          = {10.17188/1666872},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1666872

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