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Title: Materials Data on ScCrC2 by Materials Project

Abstract

ScCrC2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form ScC6 octahedra that share corners with six equivalent CSc3Cr3C pentagonal bipyramids and edges with six equivalent ScC6 octahedra. All Sc–C bond lengths are 2.40 Å. Cr3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. All Cr–C bond lengths are 2.03 Å. C3- is bonded to three equivalent Sc3+, three equivalent Cr3+, and one C3- atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with nine equivalent CSc3Cr3C pentagonal bipyramids, edges with nine equivalent CSc3Cr3C pentagonal bipyramids, and a faceface with one CSc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The C–C bond length is 1.53 Å.

Publication Date:
Other Number(s):
mp-4992
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; ScCrC2; C-Cr-Sc
OSTI Identifier:
1208547
DOI:
https://doi.org/10.17188/1208547

Citation Formats

The Materials Project. Materials Data on ScCrC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208547.
The Materials Project. Materials Data on ScCrC2 by Materials Project. United States. doi:https://doi.org/10.17188/1208547
The Materials Project. 2020. "Materials Data on ScCrC2 by Materials Project". United States. doi:https://doi.org/10.17188/1208547. https://www.osti.gov/servlets/purl/1208547. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208547,
title = {Materials Data on ScCrC2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScCrC2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form ScC6 octahedra that share corners with six equivalent CSc3Cr3C pentagonal bipyramids and edges with six equivalent ScC6 octahedra. All Sc–C bond lengths are 2.40 Å. Cr3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. All Cr–C bond lengths are 2.03 Å. C3- is bonded to three equivalent Sc3+, three equivalent Cr3+, and one C3- atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with nine equivalent CSc3Cr3C pentagonal bipyramids, edges with nine equivalent CSc3Cr3C pentagonal bipyramids, and a faceface with one CSc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The C–C bond length is 1.53 Å.},
doi = {10.17188/1208547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}