Materials Data on Co3Te2(PO7)2 by Materials Project

Abstract

Co3Te2(PO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+3.33+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+3.33+, one P5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co+3.33+ and one Te4+ atom.