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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaGdO2 by Materials Project

NaGdO2 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 GdO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.36 Å) and two longer (2.98 Å) Na–O bond lengths. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent GdO6 octahedra, edges with four equivalent GdO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.34 Å) and four longer (2.36 Å) Gd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.36 Å) and one longer (2.98 Å) O–Na bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) O–Gd bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.36 Å) and one longer (2.98 Å) O–Na bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5GdO4 by Materials Project

Na5GdO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four equivalent GdO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with eight NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Gd–O bond distances ranging from 2.17–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 53–60°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 53–60°.

36 MATERIALS SCIENCE↗