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Title: Materials Data on Ce3(SiNi)4 by Materials Project

Abstract

Ce3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Si4- atoms to form distorted CeSi6 pentagonal pyramids that share corners with four equivalent CeSi6 pentagonal pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with two equivalent CeSi6 pentagonal pyramids, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent CeSi6 pentagonal pyramids. All Ce–Si bond lengths are 3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.08 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.30 Å) and one longer (2.36 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent CeSi6 pentagonal pyramids, corners with four equivalent NiSi4 tetrahedra, edges with four equivalent CeSi6 pentagonal pyramids, and edges with four equivalent NiSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.38 Å) Ni–Simore » bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ce3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.39 Å.« less

Publication Date:
Other Number(s):
mp-1206722
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; Ce3(SiNi)4; Ce-Ni-Si
OSTI Identifier:
1725144
DOI:
https://doi.org/10.17188/1725144

Citation Formats

The Materials Project. Materials Data on Ce3(SiNi)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725144.
The Materials Project. Materials Data on Ce3(SiNi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1725144
The Materials Project. 2020. "Materials Data on Ce3(SiNi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1725144. https://www.osti.gov/servlets/purl/1725144. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1725144,
title = {Materials Data on Ce3(SiNi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Si4- atoms to form distorted CeSi6 pentagonal pyramids that share corners with four equivalent CeSi6 pentagonal pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with two equivalent CeSi6 pentagonal pyramids, edges with four equivalent NiSi4 tetrahedra, and faces with two equivalent CeSi6 pentagonal pyramids. All Ce–Si bond lengths are 3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.08 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.30 Å) and one longer (2.36 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent CeSi6 pentagonal pyramids, corners with four equivalent NiSi4 tetrahedra, edges with four equivalent CeSi6 pentagonal pyramids, and edges with four equivalent NiSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.38 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ce3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.39 Å.},
doi = {10.17188/1725144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}