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Title: Materials Data on Ir3Se by Materials Project

Abstract

Ir3Se is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 Se atoms to form distorted IrIr8Se4 cuboctahedra that share corners with twelve equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Ir–Ir bond lengths. All Ir–Se bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Se atoms to form IrIr8Se4 cuboctahedra that share corners with four equivalent IrIr8Se4 cuboctahedra, corners with eight equivalent SeIr12 cuboctahedra, edges with twenty-four IrIr8Se4 cuboctahedra, faces with six equivalent SeIr12 cuboctahedra, and faces with twelve IrIr8Se4 cuboctahedra. All Ir–Se bond lengths are 2.85 Å. Se is bonded to twelve Ir atoms to form SeIr12 cuboctahedra that share corners with four equivalent SeIr12 cuboctahedra, corners with eight equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen equivalent IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, andmore » faces with fourteen IrIr8Se4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1184783
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; Ir3Se; Ir-Se
OSTI Identifier:
1699385
DOI:
https://doi.org/10.17188/1699385

Citation Formats

The Materials Project. Materials Data on Ir3Se by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699385.
The Materials Project. Materials Data on Ir3Se by Materials Project. United States. doi:https://doi.org/10.17188/1699385
The Materials Project. 2020. "Materials Data on Ir3Se by Materials Project". United States. doi:https://doi.org/10.17188/1699385. https://www.osti.gov/servlets/purl/1699385. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1699385,
title = {Materials Data on Ir3Se by Materials Project},
author = {The Materials Project},
abstractNote = {Ir3Se is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 Se atoms to form distorted IrIr8Se4 cuboctahedra that share corners with twelve equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Ir–Ir bond lengths. All Ir–Se bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Se atoms to form IrIr8Se4 cuboctahedra that share corners with four equivalent IrIr8Se4 cuboctahedra, corners with eight equivalent SeIr12 cuboctahedra, edges with twenty-four IrIr8Se4 cuboctahedra, faces with six equivalent SeIr12 cuboctahedra, and faces with twelve IrIr8Se4 cuboctahedra. All Ir–Se bond lengths are 2.85 Å. Se is bonded to twelve Ir atoms to form SeIr12 cuboctahedra that share corners with four equivalent SeIr12 cuboctahedra, corners with eight equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen equivalent IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra.},
doi = {10.17188/1699385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}