U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCoPO4 by Materials Project
Abstract
NaCoPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-19665
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Co-Na-O-P; NaCoPO4; crystal structure
- OSTI Identifier:
- 1194874
- DOI:
- https://doi.org/10.17188/1194874
Citation Formats
Materials Data on NaCoPO4 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1194874.
Materials Data on NaCoPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1194874
2017.
"Materials Data on NaCoPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1194874. https://www.osti.gov/servlets/purl/1194874. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1194874,
title = {Materials Data on NaCoPO4 by Materials Project},
abstractNote = {NaCoPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one P5+ atom.},
doi = {10.17188/1194874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}