Materials Data on LiAl(PS3)2 by Materials Project

doi:10.17188/1656033

Title: Materials Data on LiAl(PS3)2 by Materials Project

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Abstract

LiAl(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAl(PS3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent AlS6 octahedra. There are a spread of Li–S bond distances ranging from 2.67–2.71 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Al–S bond distances ranging from 2.43–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1188124

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; LiAl(PS3)2; Al-Li-P-S

OSTI Identifier:: 1656033

DOI:: https://doi.org/10.17188/1656033

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                    The Materials Project. Materials Data on LiAl(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656033.

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                    The Materials Project. Materials Data on LiAl(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656033

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                    The Materials Project. 2020.  
"Materials Data on LiAl(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656033.  https://www.osti.gov/servlets/purl/1656033. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1656033,

  title        = {Materials Data on LiAl(PS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiAl(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAl(PS3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent AlS6 octahedra. There are a spread of Li–S bond distances ranging from 2.67–2.71 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Al–S bond distances ranging from 2.43–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom.},

  doi          = {10.17188/1656033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1656033

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