Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Materials Data on Na7(CoO3)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1194436· OSTI ID:1194436
Na7(CoO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.36 Å) and two longer (2.44 Å) Na–O bond lengths. Co+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 40–60°. In the second O2- site, O2- is bonded to five Na1+ and one Co+2.50+ atom to form a mixture of distorted edge, face, and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 50–58°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co+2.50+ atom.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1194436
Report Number(s):
mp-19427
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Na8Co2O7 by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1305477
Materials Data on Na4CoO3 by Materials Project
Dataset · Sat Jul 18 00:00:00 EDT 2020 · OSTI ID:1193458
Materials Data on Na5CoO4 by Materials Project
Dataset · Wed Apr 29 00:00:00 EDT 2020 · OSTI ID:1304350

Related Subjects

36 MATERIALS SCIENCE
Co-Na-O
Na7(CoO3)2
crystal structure