Materials Data on Ni8B3SbO15 by Materials Project

Abstract

Ni8B3SbO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ 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 61–66°. There are a spread of Ni–O bond distances ranging from 1.96–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with two NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Ni–O bond distances ranging from 1.96–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with two NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ni–O bond distances ranging from 2.06–2.21 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ni–O bond distances ranging from 2.06–2.19 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.07 Å) and two longer (2.18 Å) Ni–O bond lengths. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ni–O bond distances ranging from 2.06–2.21 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with three NiO6 octahedra, and edges with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.47 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.48 Å) B–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four NiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Sb–O bond distances ranging from 1.95–2.08 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni2+, one B3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one B3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the tenth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONi2Sb2 tetrahedra, and edges with four ONi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONi3Sb trigonal pyramid, and edges with four ONi5 square pyramids. In the twelfth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONi3Sb tetrahedra, and edges with four ONi5 square pyramids. In the thirteenth O2- site, O2- is bonded to two Ni2+ and two equivalent Sb5+ atoms to form ONi2Sb2 tetrahedra that share a cornercorner with one ONi5 square pyramid, corners with two equivalent ONi3Sb tetrahedra, corners with three equivalent ONi3Sb trigonal pyramids, and an edgeedge with one ONi2Sb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Ni2+ and one Sb5+ atom to form distorted ONi3Sb trigonal pyramids that share a cornercorner with one ONi5 square pyramid, corners with four ONi2Sb2 tetrahedra, a cornercorner with one ONi3Sb trigonal pyramid, and an edgeedge with one ONi3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ni2+ and one Sb5+ atom to form distorted ONi3Sb tetrahedra that share a cornercorner with one ONi5 square pyramid, corners with four ONi2Sb2 tetrahedra, a cornercorner with one ONi3Sb trigonal pyramid, and an edgeedge with one ONi3Sb trigonal pyramid.