DOI: 10.17188/1697792
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 three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form 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 2.00–2.22 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.10 Å. There are four 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 34–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees 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 single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Co+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+3.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+3.20+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.