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Title: Materials Data on K3Ir by Materials Project

Abstract

K3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ir atoms to form distorted KK4Ir4 tetrahedra that share corners with eight equivalent KK8Ir4 cuboctahedra, corners with eight equivalent KK4Ir4 tetrahedra, edges with four equivalent KK8Ir4 cuboctahedra, edges with twelve equivalent KK4Ir4 tetrahedra, and faces with six equivalent KK4Ir4 tetrahedra. All K–K bond lengths are 3.47 Å. All K–Ir bond lengths are 3.47 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ir atoms to form KK8Ir4 cuboctahedra that share corners with four equivalent KK8Ir4 cuboctahedra, corners with sixteen equivalent KK4Ir4 tetrahedra, edges with eight equivalent KK8Ir4 cuboctahedra, edges with eight equivalent KK4Ir4 tetrahedra, and faces with four equivalent KK8Ir4 cuboctahedra. All K–Ir bond lengths are 3.89 Å. Ir is bonded in a distorted body-centered cubic geometry to twelve K atoms.

Authors:
Publication Date:
Other Number(s):
mp-1184875
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3Ir; Ir-K
OSTI Identifier:
1746429
DOI:
https://doi.org/10.17188/1746429

Citation Formats

The Materials Project. Materials Data on K3Ir by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746429.
The Materials Project. Materials Data on K3Ir by Materials Project. United States. doi:https://doi.org/10.17188/1746429
The Materials Project. 2020. "Materials Data on K3Ir by Materials Project". United States. doi:https://doi.org/10.17188/1746429. https://www.osti.gov/servlets/purl/1746429. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746429,
title = {Materials Data on K3Ir by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ir atoms to form distorted KK4Ir4 tetrahedra that share corners with eight equivalent KK8Ir4 cuboctahedra, corners with eight equivalent KK4Ir4 tetrahedra, edges with four equivalent KK8Ir4 cuboctahedra, edges with twelve equivalent KK4Ir4 tetrahedra, and faces with six equivalent KK4Ir4 tetrahedra. All K–K bond lengths are 3.47 Å. All K–Ir bond lengths are 3.47 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ir atoms to form KK8Ir4 cuboctahedra that share corners with four equivalent KK8Ir4 cuboctahedra, corners with sixteen equivalent KK4Ir4 tetrahedra, edges with eight equivalent KK8Ir4 cuboctahedra, edges with eight equivalent KK4Ir4 tetrahedra, and faces with four equivalent KK8Ir4 cuboctahedra. All K–Ir bond lengths are 3.89 Å. Ir is bonded in a distorted body-centered cubic geometry to twelve K atoms.},
doi = {10.17188/1746429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}