Materials Data on Sc3FeC4 by Materials Project

doi:10.17188/1205741

Title: Materials Data on Sc3FeC4 by Materials Project

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Abstract

Sc3FeC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight equivalent C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5FeC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Sc–C bond lengths. Fe3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Fe–C bond lengths are 2.09 Å. C3- is bonded to five Sc3+, one Fe3+, and one C3- atom to form distorted CSc5FeC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5FeC pentagonal bipyramids, edges with five equivalent CSc5FeC pentagonal bipyramids, and faces with three equivalent CSc5FeC pentagonal bipyramids. The C–C bond length is 1.44 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3155

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; Sc3FeC4; C-Fe-Sc

OSTI Identifier:: 1205741

DOI:: https://doi.org/10.17188/1205741

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                    The Materials Project. Materials Data on Sc3FeC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205741.

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                    The Materials Project. Materials Data on Sc3FeC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205741

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                    The Materials Project. 2020.  
"Materials Data on Sc3FeC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205741.  https://www.osti.gov/servlets/purl/1205741. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1205741,

  title        = {Materials Data on Sc3FeC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc3FeC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight equivalent C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5FeC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Sc–C bond lengths. Fe3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Fe–C bond lengths are 2.09 Å. C3- is bonded to five Sc3+, one Fe3+, and one C3- atom to form distorted CSc5FeC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5FeC pentagonal bipyramids, edges with five equivalent CSc5FeC pentagonal bipyramids, and faces with three equivalent CSc5FeC pentagonal bipyramids. The C–C bond length is 1.44 Å.},

  doi          = {10.17188/1205741},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205741

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