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Title: Materials Data on Nd2Re3Si5 by Materials Project

Abstract

Nd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 2.89–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.68 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.54 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and four equivalent Re+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Nd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths aremore » 2.86 Å.« less

Publication Date:
Other Number(s):
mp-22401
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; Nd2Re3Si5; Nd-Re-Si
OSTI Identifier:
1197616
DOI:
https://doi.org/10.17188/1197616

Citation Formats

The Materials Project. Materials Data on Nd2Re3Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197616.
The Materials Project. Materials Data on Nd2Re3Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1197616
The Materials Project. 2020. "Materials Data on Nd2Re3Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1197616. https://www.osti.gov/servlets/purl/1197616. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1197616,
title = {Materials Data on Nd2Re3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 2.89–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.68 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.54 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and four equivalent Re+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Nd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.86 Å.},
doi = {10.17188/1197616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}