U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCuPO4 by Materials Project
Abstract
NaCuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-554777
- 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; Cu-Na-O-P; NaCuPO4; crystal structure
- OSTI Identifier:
- 1268097
- DOI:
- https://doi.org/10.17188/1268097
Citation Formats
Materials Data on NaCuPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268097.
Materials Data on NaCuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1268097
2020.
"Materials Data on NaCuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1268097. https://www.osti.gov/servlets/purl/1268097. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1268097,
title = {Materials Data on NaCuPO4 by Materials Project},
abstractNote = {NaCuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Cu2+, and one P5+ atom.},
doi = {10.17188/1268097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}