Materials Data on La9Mn5S21 by Materials Project

doi:10.17188/1677336

Title: Materials Data on La9Mn5S21 by Materials Project

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Abstract

La9Mn5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.15 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.32 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.32 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.14 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.31 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1224522

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; La9Mn5S21; La-Mn-S

OSTI Identifier:: 1677336

DOI:: https://doi.org/10.17188/1677336

Citation Formats


                    The Materials Project. Materials Data on La9Mn5S21 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677336.

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                    The Materials Project. Materials Data on La9Mn5S21 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677336

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                    The Materials Project. 2020.  
"Materials Data on La9Mn5S21 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677336.  https://www.osti.gov/servlets/purl/1677336. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677336,

  title        = {Materials Data on La9Mn5S21 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La9Mn5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.15 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.32 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.32 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.14 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.31 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the second Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.43 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom.},

  doi          = {10.17188/1677336},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1677336

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