Materials Data on SrCo2BPO7 by Materials Project

Abstract

SrCo2BPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.76 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Co–O bond distances ranging from 2.04–2.30 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Co–O bond distances ranging from 2.07–2.23 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Co2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Co2+, and one P5+ atom.