Materials Data on Ce3MnAlS7 by Materials Project

doi:10.17188/1311581

Title: Materials Data on Ce3MnAlS7 by Materials Project

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Abstract

Ce3MnAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.00 Å. Mn2+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.23–2.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the third S2- site,more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-866500

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; Ce3MnAlS7; Al-Ce-Mn-S

OSTI Identifier:: 1311581

DOI:: https://doi.org/10.17188/1311581

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                    The Materials Project. Materials Data on Ce3MnAlS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311581.

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                    The Materials Project. Materials Data on Ce3MnAlS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311581

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                    The Materials Project. 2020.  
"Materials Data on Ce3MnAlS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311581.  https://www.osti.gov/servlets/purl/1311581. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1311581,

  title        = {Materials Data on Ce3MnAlS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3MnAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.01 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.00 Å. Mn2+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.23–2.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Mn2+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom.},

  doi          = {10.17188/1311581},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311581

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