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Title: Materials Data on Ce2Sc3Si4 by Materials Project

Abstract

Ce2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce+3.50+ is bonded to seven Si4- atoms to form distorted CeSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent CeSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent CeSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent CeSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ce–Si bond distances ranging from 2.96–3.36 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent CeSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent CeSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.83–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids thatmore » share corners with three equivalent ScSi6 octahedra, corners with five equivalent CeSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent CeSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent CeSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce+3.50+, six Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-505512
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; Ce2Sc3Si4; Ce-Sc-Si
OSTI Identifier:
1262563
DOI:
https://doi.org/10.17188/1262563

Citation Formats

The Materials Project. Materials Data on Ce2Sc3Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262563.
The Materials Project. Materials Data on Ce2Sc3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1262563
The Materials Project. 2020. "Materials Data on Ce2Sc3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1262563. https://www.osti.gov/servlets/purl/1262563. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1262563,
title = {Materials Data on Ce2Sc3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce+3.50+ is bonded to seven Si4- atoms to form distorted CeSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent CeSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent CeSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent CeSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ce–Si bond distances ranging from 2.96–3.36 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent CeSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent CeSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.83–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent CeSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent CeSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent CeSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce+3.50+, six Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.},
doi = {10.17188/1262563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}