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Title: Materials Data on Tm5(Si5Ir2)2 by Materials Project

Abstract

Tm5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to twelve Si+3.20- atoms to form distorted TmSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent TmSi8 hexagonal bipyramids, faces with two equivalent TmSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.88 Å) and four longer (3.26 Å) Tm–Si bond lengths. In the second Tm3+ site, Tm3+ is bonded to eight Si+3.20- atoms to form distorted TmSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent TmSi12 cuboctahedra, faces with two equivalent TmSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Tm–Si bond distances ranging from 2.88–3.03 Å. In the third Tm3+ site, Tm3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are a spread of Tm–Si bond distances ranging from 3.18–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent TmSi12 cuboctahedra, corners with two equivalent TmSi8 hexagonal bipyramids, corners with five equivalentmore » IrSi5 trigonal bipyramids, a faceface with one TmSi12 cuboctahedra, and faces with two equivalent TmSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.49 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Tm3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.33 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Tm3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.40 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Tm3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.77 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1202399
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; Tm5(Si5Ir2)2; Ir-Si-Tm
OSTI Identifier:
1741665
DOI:
https://doi.org/10.17188/1741665

Citation Formats

The Materials Project. Materials Data on Tm5(Si5Ir2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741665.
The Materials Project. Materials Data on Tm5(Si5Ir2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741665
The Materials Project. 2020. "Materials Data on Tm5(Si5Ir2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741665. https://www.osti.gov/servlets/purl/1741665. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1741665,
title = {Materials Data on Tm5(Si5Ir2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to twelve Si+3.20- atoms to form distorted TmSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent TmSi8 hexagonal bipyramids, faces with two equivalent TmSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.88 Å) and four longer (3.26 Å) Tm–Si bond lengths. In the second Tm3+ site, Tm3+ is bonded to eight Si+3.20- atoms to form distorted TmSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent TmSi12 cuboctahedra, faces with two equivalent TmSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Tm–Si bond distances ranging from 2.88–3.03 Å. In the third Tm3+ site, Tm3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are a spread of Tm–Si bond distances ranging from 3.18–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent TmSi12 cuboctahedra, corners with two equivalent TmSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one TmSi12 cuboctahedra, and faces with two equivalent TmSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.49 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Tm3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.33 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Tm3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.40 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Tm3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.77 Å.},
doi = {10.17188/1741665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}