Materials Data on Sr2Li4MnS3O2 by Materials Project

doi:10.17188/1676001

Title: Materials Data on Sr2Li4MnS3O2 by Materials Project

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Abstract

Li4S3Sr2MnO2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Li4S3 sheet oriented in the (0, 0, 1) direction and one Sr2MnO2 sheet oriented in the (0, 0, 1) direction. In the Li4S3 sheet, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.33 Å) and two longer (2.54 Å) Li–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the Sr2MnO2 sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.65 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1173260

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; Sr2Li4MnS3O2; Li-Mn-O-S-Sr

OSTI Identifier:: 1676001

DOI:: https://doi.org/10.17188/1676001

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                    The Materials Project. Materials Data on Sr2Li4MnS3O2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676001.

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                    The Materials Project. Materials Data on Sr2Li4MnS3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676001

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                    The Materials Project. 2019.  
"Materials Data on Sr2Li4MnS3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676001.  https://www.osti.gov/servlets/purl/1676001. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1676001,

  title        = {Materials Data on Sr2Li4MnS3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4S3Sr2MnO2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Li4S3 sheet oriented in the (0, 0, 1) direction and one Sr2MnO2 sheet oriented in the (0, 0, 1) direction. In the Li4S3 sheet, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.33 Å) and two longer (2.54 Å) Li–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the Sr2MnO2 sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.65 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1676001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676001

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