Materials Data on KLiSO4 by Materials Project

doi:10.17188/1272997

Title: Materials Data on KLiSO4 by Materials Project

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Abstract

LiKSO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Li–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one S6+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-6179

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; KLiSO4; K-Li-O-S

OSTI Identifier:: 1272997

DOI:: https://doi.org/10.17188/1272997

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                    The Materials Project. Materials Data on KLiSO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272997.

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                    The Materials Project. Materials Data on KLiSO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272997

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                    The Materials Project. 2020.  
"Materials Data on KLiSO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272997.  https://www.osti.gov/servlets/purl/1272997. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1272997,

  title        = {Materials Data on KLiSO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiKSO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Li–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one S6+ atom.},

  doi          = {10.17188/1272997},

  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/10.17188/1272997

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