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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2CoWO6 by Materials Project

Ca2CoWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 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 30–32°. All W–O bond lengths are 1.96 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 30–32°. There are a spread of Co–O bond distances ranging from 2.11–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Co2+ atom to form distorted corner-sharing OCa2CoW tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CoWO6 by Materials Project

Ca2CoWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.10 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.10 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 3–8°. There are a spread of W–O bond distances ranging from 1.92–1.97 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 3–8°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one W6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+, one W6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one W6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+, one W6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CoWO6 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↗