DOI: 10.17188/1296226
title: Materials Data on Na3Ni7O12 by Materials Project

description: Na3Ni7O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Na–O bond distances ranging from 2.30–2.37 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Na–O bond distances ranging from 2.23–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NiO6 octahedra, edges with two NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Na–O bond distances ranging from 2.21–2.42 Å. There are seven inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NaO6 octahedra, edges with three NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.86–1.92 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three NaO6 octahedra, edges with three NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Ni–O bond distances ranging from 1.95–2.23 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.84–1.91 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NaO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent NaO6 octahedra, edges with five NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ni–O bond distances ranging from 1.90–2.16 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six NiO6 octahedra, edges with three NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Ni–O bond distances ranging from 2.07–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and four Ni3+ atoms to form ONa2Ni4 octahedra that share corners with two equivalent ONa3Ni3 octahedra, corners with three ONaNi4 square pyramids, an edgeedge with one ONa3Ni3 octahedra, and edges with ten ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded to two Na1+ and three Ni3+ atoms to form distorted ONa2Ni3 square pyramids that share corners with two equivalent ONa3Ni3 octahedra, corners with five ONa2Ni3 square pyramids, edges with two ONa2Ni4 octahedra, and edges with five ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to two Na1+ and three Ni3+ atoms to form ONa2Ni3 square pyramids that share corners with eight ONaNi4 square pyramids, edges with four ONa2Ni4 octahedra, and edges with four ONa2Ni3 square pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Ni3+ atoms to form distorted ONa2Ni3 square pyramids that share corners with seven ONa2Ni3 square pyramids, edges with three ONa2Ni4 octahedra, and edges with four ONa2Ni3 square pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and four Ni3+ atoms to form ONaNi4 square pyramids that share a cornercorner with one ONa3Ni3 octahedra, corners with four ONa2Ni3 square pyramids, an edgeedge with one ONa2Ni4 octahedra, and edges with six ONa2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the seventh O2- site, O2- is bonded to two Na1+ and three Ni3+ atoms to form distorted ONa2Ni3 square pyramids that share corners with eight ONa2Ni3 square pyramids, edges with four ONa2Ni4 octahedra, and edges with four ONa2Ni3 square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ni3+ atoms. In the ninth O2- site, O2- is bonded to three Na1+ and three Ni3+ atoms to form ONa3Ni3 octahedra that share corners with two equivalent ONa2Ni4 octahedra, corners with three ONa2Ni3 square pyramids, an edgeedge with one ONa2Ni4 octahedra, and edges with ten ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the tenth O2- site, O2- is bonded to one Na1+ and four Ni3+ atoms to form ONaNi4 square pyramids that share corners with seven ONa2Ni3 square pyramids, edges with three ONa2Ni4 octahedra, and edges with four ONaNi4 square pyramids. In the eleventh O2- site, O2- is bonded to one Na1+ and four Ni3+ atoms to form ONaNi4 square pyramids that share a cornercorner with one ONa2Ni4 octahedra, corners with four ONa2Ni3 square pyramids, an edgeedge with one ONa3Ni3 octahedra, and edges with six ONa2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth O2- site, O2- is bonded to one Na1+ and four Ni3+ atoms to form distorted ONaNi4 square pyramids that share corners with two equivalent ONa2Ni4 octahedra, corners with five ONa2Ni3 square pyramids, edges with two ONa2Ni4 octahedra, and edges with five ONa2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°.