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Title: Materials Data on SnIr3 by Materials Project

Abstract

Ir3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Sn atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent SnIr12 cuboctahedra, corners with fourteen IrSn4Ir8 cuboctahedra, edges with six equivalent SnIr12 cuboctahedra, edges with twelve IrSn4Ir8 cuboctahedra, faces with four equivalent SnIr12 cuboctahedra, and faces with sixteen IrSn4Ir8 cuboctahedra. There are six shorter (2.78 Å) and two longer (2.91 Å) Ir–Ir bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir–Sn bond lengths. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Sn atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent SnIr12 cuboctahedra, corners with fourteen IrSn4Ir8 cuboctahedra, edges with six equivalent SnIr12 cuboctahedra, edges with twelve equivalent IrSn4Ir8 cuboctahedra, faces with four equivalent SnIr12 cuboctahedra, and faces with sixteen IrSn4Ir8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir–Sn bond lengths. Sn is bonded to twelve Ir atoms to form SnIr12 cuboctahedra that share corners with six equivalent SnIr12 cuboctahedra,more » corners with twelve equivalent IrSn4Ir8 cuboctahedra, edges with eighteen IrSn4Ir8 cuboctahedra, faces with eight equivalent SnIr12 cuboctahedra, and faces with twelve IrSn4Ir8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1187093
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; SnIr3; Ir-Sn
OSTI Identifier:
1694802
DOI:
https://doi.org/10.17188/1694802

Citation Formats

The Materials Project. Materials Data on SnIr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694802.
The Materials Project. Materials Data on SnIr3 by Materials Project. United States. doi:https://doi.org/10.17188/1694802
The Materials Project. 2020. "Materials Data on SnIr3 by Materials Project". United States. doi:https://doi.org/10.17188/1694802. https://www.osti.gov/servlets/purl/1694802. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1694802,
title = {Materials Data on SnIr3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Sn atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent SnIr12 cuboctahedra, corners with fourteen IrSn4Ir8 cuboctahedra, edges with six equivalent SnIr12 cuboctahedra, edges with twelve IrSn4Ir8 cuboctahedra, faces with four equivalent SnIr12 cuboctahedra, and faces with sixteen IrSn4Ir8 cuboctahedra. There are six shorter (2.78 Å) and two longer (2.91 Å) Ir–Ir bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir–Sn bond lengths. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Sn atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent SnIr12 cuboctahedra, corners with fourteen IrSn4Ir8 cuboctahedra, edges with six equivalent SnIr12 cuboctahedra, edges with twelve equivalent IrSn4Ir8 cuboctahedra, faces with four equivalent SnIr12 cuboctahedra, and faces with sixteen IrSn4Ir8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir–Sn bond lengths. Sn is bonded to twelve Ir atoms to form SnIr12 cuboctahedra that share corners with six equivalent SnIr12 cuboctahedra, corners with twelve equivalent IrSn4Ir8 cuboctahedra, edges with eighteen IrSn4Ir8 cuboctahedra, faces with eight equivalent SnIr12 cuboctahedra, and faces with twelve IrSn4Ir8 cuboctahedra.},
doi = {10.17188/1694802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}