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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 Ilmenite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two 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 NaO4 tetrahedra, corners with two equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one GdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.35 Å) and two longer (2.42 Å) Na–O bond lengths. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.17 Å) and two longer (2.20 Å) Gd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5GdO4 by Materials Project

Na5GdO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.16–2.20 Å. There are three 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 in a 4-coordinate geometry to three Na1+ and one Gd3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 42–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5GdO4 by Materials Project

Na5GdO4 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 in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.40 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.42 Å) and one longer (2.57 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.48 Å. Gd3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Gd–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa3Gd trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–87°. In the second O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form ONa5Gd octahedra that share corners with seven ONa5Gd octahedra, corners with three equivalent ONa3Gd trigonal pyramids, an edgeedge with one ONa5Gd octahedra, and an edgeedge with one ONa3Gd trigonal pyramid. The corner-sharing octahedra tilt angles range from 41–67°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Gd3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form ONa5Gd octahedra that share corners with five ONa5Gd octahedra, corners with three equivalent ONa3Gd trigonal pyramids, and an edgeedge with one ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 52–65°.

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↗
DOE OSTI2020

Materials Data on Na5GdO4 by Materials Project

Na5GdO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four equivalent GdO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.23 Å) and two longer (2.54 Å) Na–O bond lengths. In the second 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 six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and edges with two NaO4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. All Na–O bond lengths are 2.38 Å. In the sixth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra and edges with six NaO4 tetrahedra. All Na–O bond lengths are 2.43 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with twelve NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Gd–O bond distances ranging from 2.21–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form distorted ONa5Gd octahedra that share corners with two equivalent ONa5Gd octahedra, a cornercorner with one ONa6Gd pentagonal bipyramid, edges with four equivalent ONa5Gd octahedra, and edges with two equivalent ONa6Gd pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–68°. In the second O2- site, O2- is bonded to six Na1+ and one Gd3+ atom to form distorted ONa6Gd pentagonal bipyramids that share corners with two equivalent ONa5Gd octahedra, edges with four equivalent ONa5Gd octahedra, and edges with five equivalent ONa6Gd pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Gd2O7 by Materials Project

Na8Gd2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GdO4 tetrahedra, corners with three NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 88°. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two NaO4 tetrahedra, corners with four GdO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one GdO4 tetrahedra, and edges with two NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO4 tetrahedra, edges with four GdO4 tetrahedra, edges with three NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Na–O bond distances ranging from 2.46–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one GdO4 tetrahedra, corners with three NaO4 tetrahedra, corners with four NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, edges with two NaO4 tetrahedra, edges with two equivalent GdO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–3.05 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four GdO4 tetrahedra, corners with two NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, edges with two NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–91°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two GdO4 tetrahedra, corners with three NaO4 tetrahedra, corners with three NaO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one GdO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share a cornercorner with one GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, and edges with three NaO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.12–2.21 Å. In the second Gd3+ site, Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share a cornercorner with one GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with three NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Gd–O bond distances ranging from 2.15–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Gd3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 9–63°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Gd3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa5Gd octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗