Materials Data on Sc7BCl12 by Materials Project

doi:10.17188/1262552

Title: Materials Data on Sc7BCl12 by Materials Project

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Abstract

Sc7BCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to one B3- and five Cl1- atoms to form ScBCl5 octahedra that share corners with three equivalent ScBCl5 octahedra and edges with six ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–B bond length is 2.34 Å. There are a spread of Sc–Cl bond distances ranging from 2.56–2.79 Å. B3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-505489

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; Sc7BCl12; B-Cl-Sc

OSTI Identifier:: 1262552

DOI:: https://doi.org/10.17188/1262552

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                    The Materials Project. Materials Data on Sc7BCl12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262552.

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                    The Materials Project. Materials Data on Sc7BCl12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262552

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                    The Materials Project. 2020.  
"Materials Data on Sc7BCl12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262552.  https://www.osti.gov/servlets/purl/1262552. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1262552,

  title        = {Materials Data on Sc7BCl12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc7BCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to one B3- and five Cl1- atoms to form ScBCl5 octahedra that share corners with three equivalent ScBCl5 octahedra and edges with six ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–B bond length is 2.34 Å. There are a spread of Sc–Cl bond distances ranging from 2.56–2.79 Å. B3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms.},

  doi          = {10.17188/1262552},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262552

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