DOI: 10.17188/1740435
title: Materials Data on Co5(PO6)2 by Materials Project

description: Co5(PO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two PO4 tetrahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Co–O bond distances ranging from 1.79–2.20 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six CoO6 octahedra, corners with three PO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Co–O bond distances ranging from 1.82–2.27 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Co–O bond distances ranging from 1.88–2.22 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six CoO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Co–O bond distances ranging from 1.99–2.51 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Co–O bond distances ranging from 1.93–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–75°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Co+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.80+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.80+ and one P5+ atom.