Materials Data on Na3PO4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207976· OSTI ID:1207976

Na3PO4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one NaO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are a spread of Na–O bond distances ranging from 2.43–2.71 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO7 pentagonal bipyramids and corners with four equivalent PO4 tetrahedra. All Na–O bond lengths are 2.25 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with three equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing ONa5P octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ 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: 1207976
• Report Number(s): mp-4223
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-P
Na3PO4
crystal structure