Materials Data on MnCo5(BO5)2 by Materials Project

Abstract

MnCo5(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 CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. There are five inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 1.98–2.16 Å. In the second Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.00–2.16 Å. In the third Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. In the fourth Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. In the fifth Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Co–O bond distances ranging from 1.97–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+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 Co+2.40+, and one B3+ atom. In the third O2- site, O2- is bonded to five Co+2.40+ atoms to form OCo5 square pyramids that share corners with two equivalent OMn2Co3 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and three Co+2.40+ atoms to form OMn2Co3 square pyramids that share corners with two equivalent OCo5 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OMn2Co2 tetrahedra. In the fifth O2- site, O2- is bonded to four Co+2.40+ atoms to form OCo4 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo5 square pyramid. In the sixth O2- site, O2- is bonded to two equivalent Mn2+ and two Co+2.40+ atoms to form distorted OMn2Co2 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OMn2Co3 square pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.40+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Co+2.40+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.40+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.40+ and one B3+ atom.