DOI: 10.17188/1730105
title: Materials Data on MnNi5(BO5)2 by Materials Project

description: MnNi5(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. There are five inequivalent Ni+2.40+ sites. In the first Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the second Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. In the third Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 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 2.02–2.14 Å. In the fourth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fifth Ni+2.40+ site, Ni+2.40+ 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 17–63°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 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 (1.40 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 in a distorted rectangular see-saw-like geometry to three Ni+2.40+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two equivalent Ni+2.40+, and one B3+ atom. In the third O2- site, O2- is bonded to five Ni+2.40+ atoms to form ONi5 square pyramids that share corners with two equivalent OMn2Ni3 square pyramids, corners with three ONi4 tetrahedra, edges with three ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and three Ni+2.40+ atoms to form OMn2Ni3 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 OMn2Ni2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ni+2.40+ 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 sixth O2- site, O2- is bonded to two equivalent Mn2+ and two Ni+2.40+ atoms to form distorted OMn2Ni2 tetrahedra that share corners with three ONi5 square pyramids, corners with three ONi4 tetrahedra, and an edgeedge with one OMn2Ni3 square pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.40+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two equivalent Ni+2.40+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.40+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.40+ and one B3+ atom.