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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CoWO6 by Materials Project

Sr2CoWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All W–O bond lengths are 1.95 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.07 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSr4CoW octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoWO6 by Materials Project

Sr2CoWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.20 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two shorter (2.10 Å) and four longer (2.12 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoWO6 by Materials Project

Sr2CoWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are two shorter (2.08 Å) and four longer (2.11 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoWO6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoWO6 by Materials Project

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

36 MATERIALS SCIENCE↗