DOI: 10.17188/1285697
title: Materials Data on Co5(P2O7)4 by Materials Project

description: Co5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 1.89–2.25 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 1.88–2.42 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 1.89–2.22 Å. In the fourth Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.31 Å. In the fifth Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 1.94–2.33 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+3.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+3.20+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.20+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.20+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Co+3.20+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.20+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.20+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.20+ and one P5+ atom.