Materials Data on Hf2FeC2S by Materials Project

doi:10.17188/1759303

Title: Materials Data on Hf2FeC2S by Materials Project

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Abstract

Hf2FeC2S crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Hf2FeC2S sheet oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form edge-sharing HfC3S3 octahedra. All Hf–C bond lengths are 2.38 Å. All Hf–S bond lengths are 2.62 Å. In the second Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to three equivalent C4- and three equivalent S2- atoms. All Hf–C bond lengths are 2.09 Å. All Hf–S bond lengths are 2.82 Å. Fe2+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Fe2+ atoms to form distorted edge-sharing CHf3Fe3 octahedra. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three equivalent Hf4+ atoms. S2- is bonded in a 6-coordinate geometry to six Hf4+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1223923

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; Hf2FeC2S; C-Fe-Hf-S

OSTI Identifier:: 1759303

DOI:: https://doi.org/10.17188/1759303

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                    The Materials Project. Materials Data on Hf2FeC2S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759303.

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                    The Materials Project. Materials Data on Hf2FeC2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1759303

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                    The Materials Project. 2020.  
"Materials Data on Hf2FeC2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1759303.  https://www.osti.gov/servlets/purl/1759303. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759303,

  title        = {Materials Data on Hf2FeC2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf2FeC2S crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Hf2FeC2S sheet oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form edge-sharing HfC3S3 octahedra. All Hf–C bond lengths are 2.38 Å. All Hf–S bond lengths are 2.62 Å. In the second Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to three equivalent C4- and three equivalent S2- atoms. All Hf–C bond lengths are 2.09 Å. All Hf–S bond lengths are 2.82 Å. Fe2+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Fe2+ atoms to form distorted edge-sharing CHf3Fe3 octahedra. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three equivalent Hf4+ atoms. S2- is bonded in a 6-coordinate geometry to six Hf4+ atoms.},

  doi          = {10.17188/1759303},

  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/10.17188/1759303

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