Materials Data on Nd3AlCoS7 by Materials Project

doi:10.17188/1654857

Title: Materials Data on Nd3AlCoS7 by Materials Project

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Abstract

Nd3CoAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.04 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Co–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Co2+ atoms to form distorted SNd3Co2 square pyramids that share corners with two equivalent SNd3Co2 square pyramids, corners with three equivalent SNd3Al tetrahedra, edges with four equivalent SNd3Co2 square pyramids, and faces with two equivalent SNd3Co2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Nd3+ and one Al3+ atom to form distorted corner-sharing SNd3Al tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1190730

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; Nd3AlCoS7; Al-Co-Nd-S

OSTI Identifier:: 1654857

DOI:: https://doi.org/10.17188/1654857

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                    The Materials Project. Materials Data on Nd3AlCoS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654857.

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                    The Materials Project. Materials Data on Nd3AlCoS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654857

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                    The Materials Project. 2020.  
"Materials Data on Nd3AlCoS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654857.  https://www.osti.gov/servlets/purl/1654857. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1654857,

  title        = {Materials Data on Nd3AlCoS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3CoAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.04 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Co–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Co2+ atoms to form distorted SNd3Co2 square pyramids that share corners with two equivalent SNd3Co2 square pyramids, corners with three equivalent SNd3Al tetrahedra, edges with four equivalent SNd3Co2 square pyramids, and faces with two equivalent SNd3Co2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Nd3+ and one Al3+ atom to form distorted corner-sharing SNd3Al tetrahedra.},

  doi          = {10.17188/1654857},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1654857

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