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Title: Materials Data on Tm2Mn3Si5 by Materials Project

Abstract

Tm2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.76–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.60 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Si bond distances ranging from 2.35–2.40 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tm3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometrymore » to four equivalent Tm3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.68 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505330
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; Tm2Mn3Si5; Mn-Si-Tm
OSTI Identifier:
1262483
DOI:
10.17188/1262483

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tm2Mn3Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262483.
Persson, Kristin, & Project, Materials. Materials Data on Tm2Mn3Si5 by Materials Project. United States. doi:10.17188/1262483.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tm2Mn3Si5 by Materials Project". United States. doi:10.17188/1262483. https://www.osti.gov/servlets/purl/1262483. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1262483,
title = {Materials Data on Tm2Mn3Si5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tm2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.76–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.60 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Si bond distances ranging from 2.35–2.40 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tm3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.68 Å.},
doi = {10.17188/1262483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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