skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KNaNb2O6 by Materials Project

Abstract

KNaNb2O6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–3.13 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1223364
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; KNaNb2O6; K-Na-Nb-O
OSTI Identifier:
1652026
DOI:
https://doi.org/10.17188/1652026

Citation Formats

The Materials Project. Materials Data on KNaNb2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652026.
The Materials Project. Materials Data on KNaNb2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1652026
The Materials Project. 2020. "Materials Data on KNaNb2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1652026. https://www.osti.gov/servlets/purl/1652026. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652026,
title = {Materials Data on KNaNb2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {KNaNb2O6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–3.13 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Nb5+ atoms.},
doi = {10.17188/1652026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}