Materials Data on MnCd4S5 by Materials Project

doi:10.17188/1748810

Title: Materials Data on MnCd4S5 by Materials Project

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Abstract

MnCd4S5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six CdS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Mn–S bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1221678

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; MnCd4S5; Cd-Mn-S

OSTI Identifier:: 1748810

DOI:: https://doi.org/10.17188/1748810

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                    The Materials Project. Materials Data on MnCd4S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748810.

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                    The Materials Project. Materials Data on MnCd4S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748810

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                    The Materials Project. 2020.  
"Materials Data on MnCd4S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748810.  https://www.osti.gov/servlets/purl/1748810. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748810,

  title        = {Materials Data on MnCd4S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnCd4S5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six CdS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Mn–S bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Cd–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.},

  doi          = {10.17188/1748810},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748810

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