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Title: Materials Data on KYbI3 by Materials Project

Abstract

KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1206621
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; KYbI3; I-K-Yb
OSTI Identifier:
1687987
DOI:
https://doi.org/10.17188/1687987

Citation Formats

The Materials Project. Materials Data on KYbI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687987.
The Materials Project. Materials Data on KYbI3 by Materials Project. United States. doi:https://doi.org/10.17188/1687987
The Materials Project. 2020. "Materials Data on KYbI3 by Materials Project". United States. doi:https://doi.org/10.17188/1687987. https://www.osti.gov/servlets/purl/1687987. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1687987,
title = {Materials Data on KYbI3 by Materials Project},
author = {The Materials Project},
abstractNote = {KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.},
doi = {10.17188/1687987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}