Materials Data on Co5Sn(BO5)2 by Materials Project

Abstract

Co5Sn(BO5)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 2.03–2.31 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–O bond distances ranging from 1.97–2.27 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.95–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Co–O bond distances ranging from 2.05–2.22 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 (1.40 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 (1.37 Å) and two longer (1.41 Å) B–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Sn–O bond distances ranging from 2.09–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co2+ atoms to form distorted OCo5 square pyramids that share corners with two equivalent OCo3Sn2 square pyramids, corners with three OCo4 tetrahedra, edges with three OCo5 square pyramids, and an edgeedge with one OCo4 tetrahedra. In the second O2- site, O2- is bonded to three Co2+ and two equivalent Sn4+ atoms to form OCo3Sn2 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 OCo2Sn2 tetrahedra. In the third O2- site, O2- is bonded to four Co2+ atoms to form distorted 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 fourth O2- site, O2- is bonded to two Co2+ and two equivalent Sn4+ atoms to form OCo2Sn2 tetrahedra that share corners with three OCo5 square pyramids, corners with three OCo4 tetrahedra, and an edgeedge with one OCo3Sn2 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one B3+, and one Sn4+ atom.