DOI: 10.17188/1744490
title: Materials Data on Na4Ni3(SbO5)2 by Materials Project

description: Na4Ni3(SbO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NaO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.10 Å) and four longer (2.13 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NaO6 octahedra, edges with three NiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ni–O bond distances ranging from 2.08–2.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one SbO6 octahedra, edges with four NaO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Sb–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ni2+, and two equivalent Sb5+ atoms to form ONa2NiSb2 square pyramids that share corners with four equivalent ONa3Ni2Sb octahedra, corners with five ONa2NiSb2 square pyramids, edges with two equivalent ONa3Ni2Sb octahedra, and edges with six ONa2NiSb2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to two Na1+, two Ni2+, and one Sb5+ atom to form ONa2Ni2Sb square pyramids that share corners with two equivalent ONa3Ni2Sb octahedra, corners with seven ONa2NiSb2 square pyramids, edges with five equivalent ONa3Ni2Sb octahedra, and edges with three ONa2NiSb2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to three Na1+, two equivalent Ni2+, and one Sb5+ atom to form ONa3Ni2Sb octahedra that share corners with two equivalent ONa3Ni2Sb octahedra, corners with four ONa2NiSb2 square pyramids, edges with six equivalent ONa3Ni2Sb octahedra, and edges with six ONa2NiSb2 square pyramids. The corner-sharing octahedral tilt angles are 3°.