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Title: Materials Data on K3NaOs2O9 by Materials Project

Abstract

K3NaOs2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with nine KO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven KO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of K–O bond distances ranging from 2.92–3.31 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Na–O bond lengths are 2.32 Å. Os7+ is bonded to six O2- atoms to form distorted OsO6 octahedra that share corners with three equivalentmore » KO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven KO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.81 Å) and three longer (2.03 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Os7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194433
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; K3NaOs2O9; K-Na-O-Os
OSTI Identifier:
1758070
DOI:
https://doi.org/10.17188/1758070

Citation Formats

The Materials Project. Materials Data on K3NaOs2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758070.
The Materials Project. Materials Data on K3NaOs2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1758070
The Materials Project. 2020. "Materials Data on K3NaOs2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1758070. https://www.osti.gov/servlets/purl/1758070. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758070,
title = {Materials Data on K3NaOs2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NaOs2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (3.00 Å) and six longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with nine KO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven KO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of K–O bond distances ranging from 2.92–3.31 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Na–O bond lengths are 2.32 Å. Os7+ is bonded to six O2- atoms to form distorted OsO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven KO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.81 Å) and three longer (2.03 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Na1+, and one Os7+ atom.},
doi = {10.17188/1758070},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}