Materials Data on Co3P2O9 by Materials Project

Abstract

Co3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.27 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four PO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.74–2.24 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Co–O bond distances ranging from 1.90–2.16 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 six CoO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, corners with four equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to two equivalent Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom.