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Title: Materials Data on Ce2MnSi4Pd3 by Materials Project

Abstract

Ce2MnPd3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to eight Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with four equivalent MnSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with two equivalent MnSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.15 Å) and four longer (3.17 Å) Ce–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent MnSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Mn–Si bond lengths are 2.49 Å. There are two inequivalent Pd+2.67+ sites. In the first Pd+2.67+ site, Pd+2.67+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd+2.67+ site, Pd+2.67+ is bonded to four equivalent Si4- atoms to form PdSi4more » tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent MnSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Mn2+, two equivalent Pd+2.67+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Pd+2.67+, and one Si4- atom.« less

Publication Date:
Other Number(s):
mp-1226782
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; Ce2MnSi4Pd3; Ce-Mn-Pd-Si
OSTI Identifier:
1706991
DOI:
https://doi.org/10.17188/1706991

Citation Formats

The Materials Project. Materials Data on Ce2MnSi4Pd3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706991.
The Materials Project. Materials Data on Ce2MnSi4Pd3 by Materials Project. United States. doi:https://doi.org/10.17188/1706991
The Materials Project. 2019. "Materials Data on Ce2MnSi4Pd3 by Materials Project". United States. doi:https://doi.org/10.17188/1706991. https://www.osti.gov/servlets/purl/1706991. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1706991,
title = {Materials Data on Ce2MnSi4Pd3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2MnPd3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to eight Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with four equivalent MnSi4 tetrahedra, corners with twelve PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with two equivalent MnSi4 tetrahedra, edges with six PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. There are four shorter (3.15 Å) and four longer (3.17 Å) Ce–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent MnSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Mn–Si bond lengths are 2.49 Å. There are two inequivalent Pd+2.67+ sites. In the first Pd+2.67+ site, Pd+2.67+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd+2.67+ site, Pd+2.67+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent MnSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Mn2+, two equivalent Pd+2.67+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Pd+2.67+, and one Si4- atom.},
doi = {10.17188/1706991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}