DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on YSi3Ni5 by Materials Project

Abstract

YNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent YSi6 pentagonal pyramids. There are a spread of Y–Si bond distances ranging from 2.92–2.95 Å. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.42 Å) Ni–Si bond lengths. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one YSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances rangingmore » from 2.29–2.47 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.35 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.39 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms.« less

Publication Date:
Other Number(s):
mp-21661
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; YSi3Ni5; Ni-Si-Y
OSTI Identifier:
1197101
DOI:
https://doi.org/10.17188/1197101

Citation Formats

The Materials Project. Materials Data on YSi3Ni5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197101.
The Materials Project. Materials Data on YSi3Ni5 by Materials Project. United States. doi:https://doi.org/10.17188/1197101
The Materials Project. 2020. "Materials Data on YSi3Ni5 by Materials Project". United States. doi:https://doi.org/10.17188/1197101. https://www.osti.gov/servlets/purl/1197101. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1197101,
title = {Materials Data on YSi3Ni5 by Materials Project},
author = {The Materials Project},
abstractNote = {YNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent YSi6 pentagonal pyramids. There are a spread of Y–Si bond distances ranging from 2.92–2.95 Å. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.42 Å) Ni–Si bond lengths. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent YSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one YSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.47 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.35 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.39 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.80+ atoms.},
doi = {10.17188/1197101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}