Materials Data on Na3(NiO2)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308668· OSTI ID:1308668

Na3(NiO2)2 crystallizes in the orthorhombic Pnma 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 distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with six equivalent NiO4 tetrahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent NiO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Na–O bond distances ranging from 2.42–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. Ni+2.50+ is bonded to four O2- atoms to form distorted NiO4 tetrahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with two equivalent NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–86°. There are a spread of Ni–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Ni+2.50+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 52–84°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Ni+2.50+ atoms.

• 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: 1308668
• Report Number(s): mp-850400
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-Ni-O
Na3(NiO2)2
crystal structure