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Title: Materials Data on Sc3C4 by Materials Project

Abstract

Sc3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Sc–C bond distances ranging from 2.17–2.68 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven C2- atoms to form distorted ScC7 pentagonal bipyramids that share a cornercorner with one ScC6 octahedra, corners with two equivalent ScC7 pentagonal bipyramids, edges with three ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, and faces with two equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sc–C bond distances ranging from 2.31–2.53 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share a cornercorner with one ScC6 octahedra and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.18–2.44 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC7 pentagonal bipyramids,more » and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.42 Å) Sc–C bond lengths. There are seven inequivalent C2- sites. In the first C2- site, C2- is bonded to six Sc+2.67+ atoms to form CSc6 octahedra that share corners with nine CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–83°. In the second C2- site, C2- is bonded to five Sc+2.67+ and one C2- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 2–83°. The C–C bond length is 1.35 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Sc+2.67+ and one C2- atom. The C–C bond length is 1.29 Å. In the fourth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both C–Sc bond lengths are 2.17 Å. In the sixth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Sc bond distances ranging from 2.17–2.42 Å. In the seventh C2- site, C2- is bonded in a 2-coordinate geometry to four equivalent Sc+2.67+ and two equivalent C2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28733
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; Sc3C4; C-Sc
OSTI Identifier:
1202798
DOI:
https://doi.org/10.17188/1202798

Citation Formats

The Materials Project. Materials Data on Sc3C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202798.
The Materials Project. Materials Data on Sc3C4 by Materials Project. United States. doi:https://doi.org/10.17188/1202798
The Materials Project. 2020. "Materials Data on Sc3C4 by Materials Project". United States. doi:https://doi.org/10.17188/1202798. https://www.osti.gov/servlets/purl/1202798. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202798,
title = {Materials Data on Sc3C4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Sc–C bond distances ranging from 2.17–2.68 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven C2- atoms to form distorted ScC7 pentagonal bipyramids that share a cornercorner with one ScC6 octahedra, corners with two equivalent ScC7 pentagonal bipyramids, edges with three ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, and faces with two equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sc–C bond distances ranging from 2.31–2.53 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share a cornercorner with one ScC6 octahedra and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.18–2.44 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC7 pentagonal bipyramids, and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.42 Å) Sc–C bond lengths. There are seven inequivalent C2- sites. In the first C2- site, C2- is bonded to six Sc+2.67+ atoms to form CSc6 octahedra that share corners with nine CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–83°. In the second C2- site, C2- is bonded to five Sc+2.67+ and one C2- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 2–83°. The C–C bond length is 1.35 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Sc+2.67+ and one C2- atom. The C–C bond length is 1.29 Å. In the fourth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both C–Sc bond lengths are 2.17 Å. In the sixth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Sc bond distances ranging from 2.17–2.42 Å. In the seventh C2- site, C2- is bonded in a 2-coordinate geometry to four equivalent Sc+2.67+ and two equivalent C2- atoms.},
doi = {10.17188/1202798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}