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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
SrCo3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 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 six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. In the second Co2+ site, Co2+ 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 2.10–2.26 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 five CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second 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 47–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations