Materials Data on Ni5Ge(BO5)2 by Materials Project

Abstract

Ni5Ge(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent GeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ni–O bond distances ranging from 1.89–2.24 Å. In the second 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 GeO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with two equivalent GeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Ni–O bond distances ranging from 1.93–2.22 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent GeO6 octahedra, an edgeedge with one GeO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 1.97–2.27 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 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 is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. 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 1.35–1.42 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent GeO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Ge–O bond distances ranging from 1.94–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni2+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded to four Ni2+ atoms to form distorted ONi4 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid. In the fourth O2- site, O2- is bonded to two Ni2+ and two equivalent Ge4+ atoms to form ONi2Ge2 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one ONi3Ge2 square pyramid. In the fifth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi3Ge2 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ni2+ and two equivalent Ge4+ atoms to form distorted ONi3Ge2 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate 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 in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one B3+, and one Ge4+ atom.