DOI: 10.17188/1696755
title: Materials Data on ZrNi5(BO5)2 by Materials Project

description: ZrNi5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. 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 ZrO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Ni–O bond distances ranging from 1.91–2.27 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 ZrO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.23 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 ZrO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ni–O bond distances ranging from 1.94–2.27 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Ni–O bond distances ranging from 2.01–2.25 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 octahedra tilt angles range from 18–65°. There are a spread of Ni–O bond distances ranging from 2.01–2.18 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 (1.39 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 is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent OZr2Ni3 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Zr4+ and three Ni2+ atoms to form OZr2Ni3 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 OZr2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like 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 three Ni2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zr4+, two equivalent Ni2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to four Ni2+ atoms to form 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 eighth O2- site, O2- is bonded to two equivalent Zr4+ and two Ni2+ atoms to form distorted OZr2Ni2 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one OZr2Ni3 square pyramid. 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 4-coordinate geometry to one Zr4+, two equivalent Ni2+, and one B3+ atom.