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Title: Materials Data on K2LiTaI6 by Materials Project

Abstract

K2LiTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.11 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.97 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ta3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1111245
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; K2LiTaI6; I-K-Li-Ta
OSTI Identifier:
1711637
DOI:
https://doi.org/10.17188/1711637

Citation Formats

The Materials Project. Materials Data on K2LiTaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711637.
The Materials Project. Materials Data on K2LiTaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1711637
The Materials Project. 2020. "Materials Data on K2LiTaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1711637. https://www.osti.gov/servlets/purl/1711637. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711637,
title = {Materials Data on K2LiTaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2LiTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.11 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.97 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ta3+ atom.},
doi = {10.17188/1711637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}