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

Title: Materials Data on Nd4Si7 by Materials Project

Abstract

Nd4Si7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.11 Å. In the second Nd3+ site, Nd3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.08–3.18 Å. In the third Nd3+ site, Nd3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.09–3.23 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted q4 geometry to ten Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Nd3+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. There are one shorter (2.33more » Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. The Si–Si bond length is 2.36 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. The Si–Si bond length is 2.31 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.39 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to six Nd3+ and one Si+1.71- atom.« less

Publication Date:
Other Number(s):
mp-1220187
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; Nd4Si7; Nd-Si
OSTI Identifier:
1746883
DOI:
https://doi.org/10.17188/1746883

Citation Formats

The Materials Project. Materials Data on Nd4Si7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746883.
The Materials Project. Materials Data on Nd4Si7 by Materials Project. United States. doi:https://doi.org/10.17188/1746883
The Materials Project. 2020. "Materials Data on Nd4Si7 by Materials Project". United States. doi:https://doi.org/10.17188/1746883. https://www.osti.gov/servlets/purl/1746883. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746883,
title = {Materials Data on Nd4Si7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4Si7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.11 Å. In the second Nd3+ site, Nd3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.08–3.18 Å. In the third Nd3+ site, Nd3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.09–3.23 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted q4 geometry to ten Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Nd3+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. The Si–Si bond length is 2.36 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. The Si–Si bond length is 2.31 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.39 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Nd3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to six Nd3+ and one Si+1.71- atom.},
doi = {10.17188/1746883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}