Materials Data on ZnFe(Mo3S4)4 by Materials Project

doi:10.17188/1685335

Title: Materials Data on ZnFe(Mo3S4)4 by Materials Project

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Abstract

FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1216285

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; ZnFe(Mo3S4)4; Fe-Mo-S-Zn

OSTI Identifier:: 1685335

DOI:: https://doi.org/10.17188/1685335

Citation Formats


                    The Materials Project. Materials Data on ZnFe(Mo3S4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685335.

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                    The Materials Project. Materials Data on ZnFe(Mo3S4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685335

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                    The Materials Project. 2020.  
"Materials Data on ZnFe(Mo3S4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685335.  https://www.osti.gov/servlets/purl/1685335. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1685335,

  title        = {Materials Data on ZnFe(Mo3S4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Zn2+ atom.},

  doi          = {10.17188/1685335},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685335

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