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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CaWO6 by Materials Project

Sr2CaWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent WO6 octahedra. All Sr–O bond lengths are 2.96 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.24 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ca2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaWO6 by Materials Project

Sr2CaWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.92 Å) Sr–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are two shorter (2.27 Å) and four longer (2.31 Å) Ca–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing OSr2CaW tetrahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ca2+, and one W6+ atom.

36 MATERIALS SCIENCE↗