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Title: Materials Data on Sc15C19 by Materials Project

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 » 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°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-15957
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sc15C19; C-Sc
OSTI Identifier:
1191472
DOI:
10.17188/1191472

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc15C19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191472.
Persson, Kristin, & Project, Materials. Materials Data on Sc15C19 by Materials Project. United States. doi:10.17188/1191472.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc15C19 by Materials Project". United States. doi:10.17188/1191472. https://www.osti.gov/servlets/purl/1191472. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1191472,
title = {Materials Data on Sc15C19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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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