Materials Data on Sc5Cl8 by Materials Project

doi:10.17188/1266532

Title: Materials Data on Sc5Cl8 by Materials Project

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Abstract

Sc5Cl8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sc5Cl8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Cl atoms to form ScCl6 octahedra that share corners with four equivalent ScCl4 trigonal pyramids and edges with two equivalent ScCl6 octahedra. There are four shorter (2.52 Å) and two longer (2.63 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded to four Cl atoms to form distorted ScCl4 trigonal pyramids that share corners with two equivalent ScCl6 octahedra and corners with two equivalent ScCl4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. All Sc–Cl bond lengths are 2.63 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the third Cl site,more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-542449

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; Sc5Cl8; Cl-Sc

OSTI Identifier:: 1266532

DOI:: https://doi.org/10.17188/1266532

Citation Formats


                    The Materials Project. Materials Data on Sc5Cl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266532.

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                    The Materials Project. Materials Data on Sc5Cl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266532

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                    The Materials Project. 2020.  
"Materials Data on Sc5Cl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266532.  https://www.osti.gov/servlets/purl/1266532. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1266532,

  title        = {Materials Data on Sc5Cl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc5Cl8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sc5Cl8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Cl atoms to form ScCl6 octahedra that share corners with four equivalent ScCl4 trigonal pyramids and edges with two equivalent ScCl6 octahedra. There are four shorter (2.52 Å) and two longer (2.63 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded to four Cl atoms to form distorted ScCl4 trigonal pyramids that share corners with two equivalent ScCl6 octahedra and corners with two equivalent ScCl4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. All Sc–Cl bond lengths are 2.63 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.},

  doi          = {10.17188/1266532},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266532

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