Materials Data on Nb2FeS4 by Materials Project

doi:10.17188/1758303

Title: Materials Data on Nb2FeS4 by Materials Project

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Abstract

FeNb2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+2.50+ and three equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1220734

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; Nb2FeS4; Fe-Nb-S

OSTI Identifier:: 1758303

DOI:: https://doi.org/10.17188/1758303

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                    The Materials Project. Materials Data on Nb2FeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758303.

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                    The Materials Project. Materials Data on Nb2FeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758303

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                    The Materials Project. 2020.  
"Materials Data on Nb2FeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758303.  https://www.osti.gov/servlets/purl/1758303. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758303,

  title        = {Materials Data on Nb2FeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeNb2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+2.50+ and three equivalent Fe3+ atoms.},

  doi          = {10.17188/1758303},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758303

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