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Title: Materials Data on Er4Si9Ir13 by Materials Project

Abstract

Er4Ir13Si9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.08–3.44 Å. There are a spread of Er–Si bond distances ranging from 3.06–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.07–3.45 Å. There are two shorter (3.04 Å) and four longer (3.08 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.02–3.43 Å. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Si bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge and corner-sharing IrEr4Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ir–Si bond lengths. In the secondmore » Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three equivalent Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.59 Å. In the fourth Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge, face, and corner-sharing IrEr4Si4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.41–2.44 Å. In the fifth Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.53 Å. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the seventh Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.40–2.49 Å. In the eighth Ir site, Ir is bonded in a 3-coordinate geometry to six Er and three Si atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four Er and five Ir atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two Si atoms. The Si–Si bond length is 2.79 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.« less

Publication Date:
Other Number(s):
mp-510706
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; Er4Si9Ir13; Er-Ir-Si
OSTI Identifier:
1263059
DOI:
https://doi.org/10.17188/1263059

Citation Formats

The Materials Project. Materials Data on Er4Si9Ir13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263059.
The Materials Project. Materials Data on Er4Si9Ir13 by Materials Project. United States. doi:https://doi.org/10.17188/1263059
The Materials Project. 2020. "Materials Data on Er4Si9Ir13 by Materials Project". United States. doi:https://doi.org/10.17188/1263059. https://www.osti.gov/servlets/purl/1263059. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1263059,
title = {Materials Data on Er4Si9Ir13 by Materials Project},
author = {The Materials Project},
abstractNote = {Er4Ir13Si9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.08–3.44 Å. There are a spread of Er–Si bond distances ranging from 3.06–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.07–3.45 Å. There are two shorter (3.04 Å) and four longer (3.08 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.02–3.43 Å. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Si bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge and corner-sharing IrEr4Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three equivalent Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.59 Å. In the fourth Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge, face, and corner-sharing IrEr4Si4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.41–2.44 Å. In the fifth Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.53 Å. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the seventh Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.40–2.49 Å. In the eighth Ir site, Ir is bonded in a 3-coordinate geometry to six Er and three Si atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four Er and five Ir atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two Si atoms. The Si–Si bond length is 2.79 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.},
doi = {10.17188/1263059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}