DOI: 10.17188/1687510
title: Materials Data on Na4NiO4 by Materials Project

description: Na4NiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.50 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three NaO4 tetrahedra, corners with four NiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with four NiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with four NaO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.47 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the tenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with five NaO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.25–2.67 Å. In the twelfth 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 2.24–2.71 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.22–2.38 Å. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two NiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.38 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NiO4 tetrahedra, corners with three NaO4 tetrahedra, and edges with two NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the sixteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NiO4 tetrahedra, corners with two NaO4 tetrahedra, and edges with two NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.96 Å. In the eighteenth 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 2.34–2.43 Å. In the nineteenth 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 2.26–2.44 Å. In the twentieth 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 2.30–2.46 Å. In the twenty-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 2.37–2.64 Å. In the twenty-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 2.37–2.56 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.59 Å. In the twenty-fifth 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 2.24–2.45 Å. In the twenty-sixth 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 2.23–2.39 Å. In the twenty-seventh 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 2.34–2.84 Å. In the twenty-eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the twenty-ninth 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 2.34–2.46 Å. In the thirtieth 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 2.30–2.36 Å. In the thirty-first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two NiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.21–2.74 Å. In the thirty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two NiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.19–2.43 Å. There are eight inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.77–1.94 Å. In the second Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.79–1.84 Å. In the third Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.79–1.83 Å. In the fourth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.79–1.86 Å. In the fifth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NaO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.83–1.89 Å. In the sixth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five NaO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.83–1.88 Å. In the seventh Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NaO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.76–1.87 Å. In the eighth Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three NaO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.76–1.88 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Ni4+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one Ni4+ atom to form distorted ONa3Ni trigonal pyramids that share a cornercorner with one ONa5Ni octahedra, a cornercorner with one ONa4Ni trigonal bipyramid, and an edgeedge with one ONa5Ni octahedra. The corner-sharing octahedral tilt angles are 63°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ni4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ni4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ni4+ atom. In the ninth O2- site, O2- is bonded to five Na1+ and one Ni4+ atom to form distorted ONa5Ni octahedra that share corners with two equivalent ONa4Ni trigonal bipyramids, a cornercorner with one ONa3Ni trigonal pyramid, and an edgeedge with one ONa5Ni octahedra. In the tenth O2- site, O2- is bonded to five Na1+ and one Ni4+ atom to form distorted ONa5Ni octahedra that share corners with two equivalent ONa4Ni trigonal bipyramids and an edgeedge with one ONa5Ni octahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Ni4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ni4+ atom. In the thirteenth O2- site, O2- is bonded to four Na1+ and one Ni4+ atom to form a mixture of edge and corner-sharing ONa4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–72°. In the fourteenth O2- site, O2- is bonded to four Na1+ and one Ni4+ atom to form distorted ONa4Ni trigonal bipyramids that share corners with four ONa5Ni octahedra, a cornercorner with one ONa3Ni trigonal pyramid, and an edgeedge with one ONa5Ni octahedra. The corner-sharing octahedra tilt angles range from 58–73°. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ni4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ni4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ni4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ni4+ atom. In the nineteenth O2- site, O2- is bonded to five Na1+ and one Ni4+ atom to form distorted ONa5Ni octahedra that share corners with two equivalent ONa5Ni octahedra, corners with two equivalent ONa4Ni trigonal bipyramids, and an edgeedge with one ONa5Ni octahedra. The corner-sharing octahedra tilt angles range from 52–58°. In the twentieth O2- site, O2- is bonded to five Na1+ and one Ni4+ atom to form distorted ONa5Ni octahedra that share corners with three ONa5Ni octahedra, cor