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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3SbO7 by Materials Project

Gd3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Gd–O bond distances ranging from 2.25–2.52 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SbO7 by Materials Project

Gd3SbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.97 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Gd–O bond distances ranging from 2.26–2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form distorted OGd3Sb tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Sb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SbO7 by Materials Project

Gd3SbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two SbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent GdO7 hexagonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Gd–O bond distances ranging from 2.33–2.53 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.90 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with two SbO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two SbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Gd–O bond distances ranging from 2.24–2.46 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with two equivalent SbO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with two equivalent SbO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Sb tetrahedra. In the fourth O2- site, O2- is bonded to three Gd3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SbO7 by Materials Project

Gd3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Gd–O bond distances ranging from 2.24–2.52 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗