Materials Data on Sc(AlC)3 by Materials Project

doi:10.17188/1208405

Title: Materials Data on Sc(AlC)3 by Materials Project

Dataset
Other Related Research

Abstract

ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Sc–C bond lengths are 2.42 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ScC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-4798

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; Sc(AlC)3; Al-C-Sc

OSTI Identifier:: 1208405

DOI:: https://doi.org/10.17188/1208405

Citation Formats


                    The Materials Project. Materials Data on Sc(AlC)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208405.

Copy to clipboard


                    The Materials Project. Materials Data on Sc(AlC)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208405

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sc(AlC)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208405.  https://www.osti.gov/servlets/purl/1208405. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1208405,

  title        = {Materials Data on Sc(AlC)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Sc–C bond lengths are 2.42 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ScC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.},

  doi          = {10.17188/1208405},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1208405

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Sc(AlC)3 by Materials Project

Dataset The Materials Project

ScAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.47 Å) Sc–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharingmore »« less
Materials Data on U(AlC)3 by Materials Project

Dataset The Materials Project

UAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. U3+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent UC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.57 Å) U–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharingmore »« less
Materials Data on Tb(AlC)3 by Materials Project

Dataset The Materials Project

Tb(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent C4- atoms to form TbC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent TbC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Tb–C bond lengths are 2.57 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent TbC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent TbC6 octahedra. The corner-sharing octahedral tilt anglesmore »« less
Materials Data on Tm(AlC)3 by Materials Project

Dataset The Materials Project

Tm(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent C4- atoms to form TmC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent TmC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Tm–C bond lengths are 2.52 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent TmC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent TmC6 octahedra. The corner-sharing octahedral tilt anglesmore »« less
Materials Data on Lu(AlC)3 by Materials Project

Dataset The Materials Project

Lu(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent C4- atoms to form LuC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent LuC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Lu–C bond lengths are 2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent LuC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent LuC6 octahedra. The corner-sharing octahedral tilt anglesmore »« less

Similar Records