Materials Data on Na2Ni(SO6)2 by Materials Project
Na2Ni(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–O bond distances ranging from 1.80–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Ni atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Ni 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:
- 1729663
- Report Number(s):
- mp-1210784
- Country of Publication:
- United States
- Language:
- English
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