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Title: Materials Data on Er2Mn3Si5 by Materials Project

Abstract

Er2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.77–3.09 Å. There are two inequivalent Mn2+ sites. In the first 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 45°. There are a spread of Mn–Si bond distances ranging from 2.36–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.38 Å) and two longer (2.63 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Er3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Er3+, four Mn2+, and two equivalent Si+2.40- atoms.

Publication Date:
Other Number(s):
mp-622190
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; Er2Mn3Si5; Er-Mn-Si
OSTI Identifier:
1272694
DOI:
10.17188/1272694

Citation Formats

The Materials Project. Materials Data on Er2Mn3Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272694.
The Materials Project. Materials Data on Er2Mn3Si5 by Materials Project. United States. doi:10.17188/1272694.
The Materials Project. 2020. "Materials Data on Er2Mn3Si5 by Materials Project". United States. doi:10.17188/1272694. https://www.osti.gov/servlets/purl/1272694. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272694,
title = {Materials Data on Er2Mn3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.77–3.09 Å. There are two inequivalent Mn2+ sites. In the first 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 45°. There are a spread of Mn–Si bond distances ranging from 2.36–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.38 Å) and two longer (2.63 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Er3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Er3+, four Mn2+, and two equivalent Si+2.40- atoms.},
doi = {10.17188/1272694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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