U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2P3HO9 by Materials Project
Abstract
Na2P3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. 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 corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of P–O bondmore »
- Publication Date:
- Other Number(s):
- mp-1193174
- 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; H-Na-O-P; Na2P3HO9; crystal structure
- OSTI Identifier:
- 1705363
- DOI:
- https://doi.org/10.17188/1705363
Citation Formats
Materials Data on Na2P3HO9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1705363.
Materials Data on Na2P3HO9 by Materials Project. United States. doi:https://doi.org/10.17188/1705363
2019.
"Materials Data on Na2P3HO9 by Materials Project". United States. doi:https://doi.org/10.17188/1705363. https://www.osti.gov/servlets/purl/1705363. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1705363,
title = {Materials Data on Na2P3HO9 by Materials Project},
abstractNote = {Na2P3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. 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 corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.},
doi = {10.17188/1705363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}