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Title: Materials Data on La2Re3Si5 by Materials Project

Abstract

La2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of La–Si bond distances ranging from 2.93–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.54 Å. In the second 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 (2.72 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.68 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent La3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent La3+, three Re+4.67+,more » and four Si4- atoms. Both Si–Si bond lengths are 2.92 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1211697
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La2Re3Si5; La-Re-Si
OSTI Identifier:
1732741
DOI:
https://doi.org/10.17188/1732741

Citation Formats

The Materials Project. Materials Data on La2Re3Si5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732741.
The Materials Project. Materials Data on La2Re3Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1732741
The Materials Project. 2019. "Materials Data on La2Re3Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1732741. https://www.osti.gov/servlets/purl/1732741. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732741,
title = {Materials Data on La2Re3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of La–Si bond distances ranging from 2.93–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.54 Å. In the second 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 (2.72 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.68 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent La3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent La3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.92 Å.},
doi = {10.17188/1732741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}