Materials Data on TaNi11(BO5)4 by Materials Project

Abstract

TaNi11(BO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. There are seven inequivalent Ni+2.09+ sites. In the first Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the second Ni+2.09+ site, Ni+2.09+ 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 15–16°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the third Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.09 Å) and two longer (2.11 Å) Ni–O bond lengths. In the fourth Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the fifth Ni+2.09+ site, Ni+2.09+ 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 15–17°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the sixth Ni+2.09+ site, Ni+2.09+ 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 15–17°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the seventh Ni+2.09+ site, Ni+2.09+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.09+ and one B3+ atom. In the second O2- site, O2- is bonded to five Ni+2.09+ atoms to form a mixture of corner and edge-sharing ONi5 square pyramids. In the third O2- site, O2- is bonded to five Ni+2.09+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one OTaNi3 tetrahedra, and edges with four ONi5 square pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ta5+, two Ni+2.09+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ta5+ and three Ni+2.09+ atoms. In the ninth O2- site, O2- is bonded to one Ta5+ and three Ni+2.09+ atoms to form distorted OTaNi3 tetrahedra that share a cornercorner with one ONi5 square pyramid and corners with three equivalent OTaNi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.09+ and one B3+ atom.