Materials Data on Nd4CoS7 by Materials Project

doi:10.17188/1664033

Title: Materials Data on Nd4CoS7 by Materials Project

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Abstract

Nd4CoS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are one shorter (2.64 Å) and three longer (2.67 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.72–3.13 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.46 Å) and three longer (2.52 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded to four Nd3+ atoms to form corner-sharing SNd4 tetrahedra. In the third 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 SNd4 tetrahedra, edges with four equivalent SNd3Co2 square pyramids, and faces with two equivalent SNd3Co2 square pyramids.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1211125

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; Nd4CoS7; Co-Nd-S

OSTI Identifier:: 1664033

DOI:: https://doi.org/10.17188/1664033

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                    The Materials Project. Materials Data on Nd4CoS7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664033.

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                    The Materials Project. Materials Data on Nd4CoS7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664033

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                    The Materials Project. 2020.  
"Materials Data on Nd4CoS7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664033.  https://www.osti.gov/servlets/purl/1664033. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1664033,

  title        = {Materials Data on Nd4CoS7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd4CoS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted trigonal pyramidal geometry to four S2- atoms. There are one shorter (2.64 Å) and three longer (2.67 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.72–3.13 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.46 Å) and three longer (2.52 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded to four Nd3+ atoms to form corner-sharing SNd4 tetrahedra. In the third 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 SNd4 tetrahedra, edges with four equivalent SNd3Co2 square pyramids, and faces with two equivalent SNd3Co2 square pyramids.},

  doi          = {10.17188/1664033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664033

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