Materials Data on NaSr12Ni7O23 by Materials Project

Abstract

NaSr12Ni7O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. There are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.75 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.03 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.82 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.72 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.66 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.84 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.83 Å. There are seven inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–1.98 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.00 Å. In the third Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share an edgeedge with one NiO5 trigonal bipyramid and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.04 Å. In the fourth Ni3+ site, Ni3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ni–O bond lengths are 1.85 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–1.97 Å. In the sixth Ni3+ site, Ni3+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.61 Å. In the seventh Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share an edgeedge with one NiO5 trigonal bipyramid and a faceface with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the eighth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with three OSr4Ni2 octahedra, a cornercorner with one OSr4Ni square pyramid, an edgeedge with one ONaSr4Ni octahedra, and faces with two OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the tenth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with two OSr4Ni2 octahedra, an edgeedge with one OSr4Ni square pyramid, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Sr2+, and one Ni3+ atom. In the twelfth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Ni3+ atom to form distorted ONaSr4Ni octahedra that share corners with two OSr4Ni2 octahedra, a cornercorner with one OSr4Ni square pyramid, an edgeedge with one ONaSr4Ni octahedra, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted OSr4Ni2 octahedra that share a cornercorner with one ONaSr4Ni octahedra and faces with four OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted face-sharing OSr4Ni2 octahedra. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ni3+ atoms to form distorted OSr4Ni2 octahedra that share corners with two ONaSr4Ni octahedra, corners with two equivalent OSr4Ni square pyramids, and faces with three OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ni3+ atom. In the eighteenth O2- site, O2- is bonded to four Sr2+ and one Ni3+ atom to form distorted OSr4Ni square pyramids that share corners with four OSr4Ni2 octahedra and an edgeedge with one ONaSr4Ni octahedra. The corner-sharing octahedra tilt angles range from 24–54°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ni3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ni3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ni3+ atoms.