Materials Data on Sc4BCl6 by Materials Project

doi:10.17188/1203841

Title: Materials Data on Sc4BCl6 by Materials Project

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Abstract

Sc4BCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent B3- and four Cl1- atoms to form a mixture of edge and corner-sharing ScB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–B bond lengths are 2.42 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ScBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–B bond length is 2.34 Å. There are four shorter (2.58 Å) and one longer (2.73 Å) Sc–Cl bond lengths. B3- is bonded to six Sc+2.25+ atoms to form edge-sharing BSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+more » atoms.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-29452

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; Sc4BCl6; B-Cl-Sc

OSTI Identifier:: 1203841

DOI:: https://doi.org/10.17188/1203841

Citation Formats


                    The Materials Project. Materials Data on Sc4BCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203841.

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                    The Materials Project. Materials Data on Sc4BCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203841

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                    The Materials Project. 2020.  
"Materials Data on Sc4BCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203841.  https://www.osti.gov/servlets/purl/1203841. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1203841,

  title        = {Materials Data on Sc4BCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc4BCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent B3- and four Cl1- atoms to form a mixture of edge and corner-sharing ScB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–B bond lengths are 2.42 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ScBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–B bond length is 2.34 Å. There are four shorter (2.58 Å) and one longer (2.73 Å) Sc–Cl bond lengths. B3- is bonded to six Sc+2.25+ atoms to form edge-sharing BSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.},

  doi          = {10.17188/1203841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203841

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