Materials Data on Sc15C19 by Materials Project

doi:10.17188/1191472

Title: Materials Data on Sc15C19 by Materials Project

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Abstract

Sc15C19 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.93+ sites. In the first Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.41 Å) Sc–C bond lengths. In the second Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.40–2.53 Å. In the third Sc+2.93+ site, Sc+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Sc–C bond distances ranging from 2.15–2.62 Å. In the fourth Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–C bond distances ranging from 2.32–2.45 Å. There are five inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with ten CSc6more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-15957

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; Sc15C19; C-Sc

OSTI Identifier:: 1191472

DOI:: https://doi.org/10.17188/1191472

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                    The Materials Project. Materials Data on Sc15C19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191472.

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                    The Materials Project. Materials Data on Sc15C19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191472

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                    The Materials Project. 2020.  
"Materials Data on Sc15C19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191472.  https://www.osti.gov/servlets/purl/1191472. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1191472,

  title        = {Materials Data on Sc15C19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc15C19 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.93+ sites. In the first Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.41 Å) Sc–C bond lengths. In the second Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.40–2.53 Å. In the third Sc+2.93+ site, Sc+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Sc–C bond distances ranging from 2.15–2.62 Å. In the fourth Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–C bond distances ranging from 2.32–2.45 Å. There are five inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with ten CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the second C+2.32- site, C+2.32- is bonded to five Sc+2.93+ and one C+2.32- atom to form a mixture of distorted edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four equivalent Sc+2.93+ and two equivalent C+2.32- atoms. In the fourth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with six CSc6 octahedra and edges with twelve CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1191472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1191472

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