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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaDyO2 by Materials Project

NaDyO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four DyO6 octahedra, edges with five NaO6 octahedra, and edges with seven DyO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four DyO6 octahedra, edges with five NaO6 octahedra, and edges with seven DyO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–O bond distances ranging from 2.41–2.73 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four NaO6 octahedra, edges with five DyO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Dy–O bond distances ranging from 2.30–2.32 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four NaO6 octahedra, edges with five DyO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. All Dy–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Dy3+ atoms to form a mixture of edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the second O2- site, O2- is bonded to three Na1+ and three Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaDyO2 by Materials Project

NaDyO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.33 Å) and two longer (2.89 Å) Na–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent DyO6 octahedra, edges with four equivalent DyO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.30 Å) and four longer (2.33 Å) Dy–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.33 Å) and one longer (2.89 Å) O–Na bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.30 Å) and two longer (2.33 Å) O–Dy bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.30 Å) and two longer (2.33 Å) O–Dy bond lengths. In the fifth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗