Materials Data on Mn5Ni(BO5)2 by Materials Project

Abstract

Mn5Ni(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one NiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Mn–O bond distances ranging from 2.15–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mn–O bond distances ranging from 2.18–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.24 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ni–O bond distances ranging from 2.02–2.18 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 are a spread of B–O bond distances ranging from 1.38–1.41 Å. 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 four Mn2+ atoms to form OMn4 tetrahedra that share corners with three OMn5 square pyramids, corners with three OMn4 tetrahedra, and an edgeedge with one OMn4Ni square pyramid. In the second O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form distorted OMn3Ni tetrahedra that share corners with three OMn5 square pyramids, corners with three OMn4 tetrahedra, and an edgeedge with one OMn5 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ni4+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ 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 Ni4+, and one B3+ atom. In the ninth O2- site, O2- is bonded to five Mn2+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn4Ni square pyramids, corners with three OMn4 tetrahedra, edges with three OMn5 square pyramids, and an edgeedge with one OMn3Ni tetrahedra. In the tenth O2- site, O2- is bonded to four Mn2+ and one Ni4+ atom to form OMn4Ni square pyramids that share corners with two equivalent OMn5 square pyramids, corners with three OMn4 tetrahedra, edges with three OMn5 square pyramids, and an edgeedge with one OMn4 tetrahedra.