Materials Data on Sc4FeCl5 by Materials Project

doi:10.17188/1728831

Title: Materials Data on Sc4FeCl5 by Materials Project

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Abstract

Sc4FeCl5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Cl atoms to form a mixture of distorted corner and edge-sharing ScFe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.57 Å) and one longer (2.59 Å) Sc–Fe bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Cl atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Cl bond distances ranging from 2.59–2.99 Å. In the third Sc site, Sc is bonded to one Fe and five Cl atoms to form a mixture of distorted corner and edge-sharing ScFeCl5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.89 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distortedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1203959

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; Sc4FeCl5; Cl-Fe-Sc

OSTI Identifier:: 1728831

DOI:: https://doi.org/10.17188/1728831

Citation Formats


                    The Materials Project. Materials Data on Sc4FeCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728831.

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                    The Materials Project. Materials Data on Sc4FeCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728831

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                    The Materials Project. 2020.  
"Materials Data on Sc4FeCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728831.  https://www.osti.gov/servlets/purl/1728831. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1728831,

  title        = {Materials Data on Sc4FeCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc4FeCl5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Fe and three Cl atoms to form a mixture of distorted corner and edge-sharing ScFe3Cl3 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.57 Å) and one longer (2.59 Å) Sc–Fe bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Fe and five Cl atoms. The Sc–Fe bond length is 2.44 Å. There are a spread of Sc–Cl bond distances ranging from 2.59–2.99 Å. In the third Sc site, Sc is bonded to one Fe and five Cl atoms to form a mixture of distorted corner and edge-sharing ScFeCl5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Sc–Fe bond length is 2.47 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.89 Å. Fe is bonded to six Sc atoms to form distorted edge-sharing FeSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.},

  doi          = {10.17188/1728831},

  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/10.17188/1728831

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