U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCuP2O7 by Materials Project
Abstract
NaCuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.17–2.40 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to onemore »
- Publication Date:
- Other Number(s):
- mp-754637
- 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; NaCuP2O7; crystal structure
- OSTI Identifier:
- 1289500
- DOI:
- https://doi.org/10.17188/1289500
Citation Formats
Materials Data on NaCuP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289500.
Materials Data on NaCuP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1289500
2020.
"Materials Data on NaCuP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1289500. https://www.osti.gov/servlets/purl/1289500. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1289500,
title = {Materials Data on NaCuP2O7 by Materials Project},
abstractNote = {NaCuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.17–2.40 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu3+, and one P5+ atom.},
doi = {10.17188/1289500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}