Materials Data on Ni5B2SbO10 by Materials Project

Ni5B2SbO10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ni+2.20+ sites. In the first Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. In the second Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.11 Å) and two longer (2.20 Å) Ni–O bond lengths. In the third Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.05 Å) and four longer (2.13 Å) Ni–O bond lengths. In the fourth Ni+2.20+ site, Ni+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.11 Å) and two longer (2.17 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.47 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.12 Å) and two longer (2.19 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.20+ atoms to form ONi5 square pyramids that share corners with four equivalent ONi5 square pyramids, a cornercorner with one ONi2Sb2 tetrahedra, and edges with four equivalent ONi5 square pyramids. In the second O2- site, O2- is bonded to two Ni+2.20+ and two equivalent Sb3+ atoms to form distorted ONi2Sb2 tetrahedra that share a cornercorner with one ONi5 square pyramid, corners with five equivalent ONi2Sb2 tetrahedra, and an edgeedge with one ONi2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni+2.20+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.20+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.20+ and one B3+ atom.