Materials Data on Na4(NiO2)9 by Materials Project

Abstract

Na4(NiO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.38–2.59 Å. In the second 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 2.28–2.61 Å. In the third 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 2.31–2.61 Å. In the fourth 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 2.37–2.56 Å. There are nine inequivalent Ni+3.56+ sites. In the first Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the second Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the third Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the fourth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.07 Å. In the fifth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.07 Å. In the sixth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the seventh Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the eighth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.10 Å. In the ninth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with two ONa2Ni3 square pyramids, corners with three ONaNi3 trigonal pyramids, edges with two ONa2Ni3 square pyramids, and edges with two ONaNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Ni+3.56+ atoms to form distorted ONa2Ni3 square pyramids that share corners with three ONa2Ni3 square pyramids, corners with three ONaNi3 trigonal pyramids, edges with two ONa2Ni3 square pyramids, and edges with four ONaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, edges with three ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ni+3.56+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ni+3.56+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and three Ni+3.56+ atoms to form distorted ONa2Ni3 square pyramids that share corners with three ONa2Ni3 square pyramids, corners with five ONaNi3 trigonal pyramids, edges with four ONa2Ni3 square pyramids, and edges with three ONaNi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ni+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ni+3.56+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and three Ni+3.56+ atoms to form distorted ONa2Ni3 square pyramids that share corners with three ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 square pyramids, and edges with four ONaNi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with two ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, edges with two ONa2Ni3 square pyramids, and edges with two ONaNi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Na1+ and three Ni+3.56+ atoms to form distorted ONa2Ni3 square pyramids that share corners with three ONa2Ni3 square pyramids, corners with three ONaNi3 trigonal pyramids, edges with two ONa2Ni3 square pyramids, and edges with six ONaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, and edges with three ONa2Ni3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with three ONa2Ni3 square pyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Na1+ and three Ni+3.56+ atoms to form distorted ONa2Ni3 square pyramids that share corners with two ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 square pyramids, and edges with two ONaNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with three ONa2Ni3 square pyramids, corners with five ONaNi3 trigonal pyramids, edges with four ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with two ONa2Ni3 square pyramids, corners with six ONaNi3 trigonal pyramids, edges with two ONa2Ni3 square pyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two Na1+ and three Ni+3.56+ atoms to form distorted ONa2Ni3 square pyramids that share corners with two ONa2Ni3 square pyramids, corners with five ONaNi3 trigonal pyramids, edges with four ONa2Ni3 square pyramids, and edges with three ONaNi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ni+3.56+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 square pyramids, corners with four ONaNi3 trigonal pyramids, edges with two ONa2Ni3 square pyramids, and edges with two ONaNi3 trigonal pyramids.