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Materials Data on Gd2HfO5 by Materials Project

Gd2HfO5 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 to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent GdO7 hexagonal pyramids, corners with three equivalent HfO5 trigonal bipyramids, edges with five GdO7 hexagonal pyramids, and edges with two equivalent HfO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.43 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent GdO7 hexagonal pyramids, a cornercorner with one HfO5 trigonal bipyramid, edges with seven GdO7 hexagonal pyramids, and edges with two equivalent HfO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.39–2.45 Å. Hf4+ is bonded to five O2- atoms to form distorted HfO5 trigonal bipyramids that share corners with four GdO7 hexagonal pyramids, corners with two equivalent HfO5 trigonal bipyramids, and edges with four GdO7 hexagonal pyramids. There are a spread of Hf–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to three Gd3+ and one Hf4+ atom to form distorted OGd3Hf tetrahedra that share corners with nine OGd4 tetrahedra and edges with five OGd3Hf tetrahedra. In the fourth O2- site, O2- is bonded to two Gd3+ and two equivalent Hf4+ atoms to form distorted OGd2Hf2 tetrahedra that share corners with six OGd4 tetrahedra and edges with five OGd3Hf tetrahedra. In the fifth O2- site, O2- is bonded to three Gd3+ and one Hf4+ atom to form OGd3Hf tetrahedra that share corners with nine OGd4 tetrahedra and edges with four OGd3Hf tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3AsO7 by Materials Project

Gd3AsO7 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 distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.92 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 AsO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent AsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Gd–O bond distances ranging from 2.24–2.54 Å. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–O bond distances ranging from 1.84–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent As5+ 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 Gd2TiO5 by Materials Project

Gd2TiO5 crystallizes in the monoclinic P2_1/c 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 hexagonal pyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent TiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.29–2.58 Å. In the second 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 four equivalent TiO4 tetrahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with three equivalent GdO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with four equivalent GdO7 pentagonal bipyramids, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.86 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2TiO5 by Materials Project

Gd2TiO5 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 to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six GdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Gd–O bond distances ranging from 2.33–2.36 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four GdO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Gd–O bond distances ranging from 2.23–2.40 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight GdO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.84–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra and edges with three OGd3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OGd3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OGd3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3TaO7 by Materials Project

Gd3TaO7 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 6-coordinate geometry to six O2- atoms. There are four shorter (2.38 Å) and two longer (2.42 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Gd–O bond distances ranging from 2.27–2.69 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ta5+ atom to form distorted OGd3Ta tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two equivalent Ta5+ 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 Gd2W2O9 by Materials Project

Gd2W2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NbO7 by Materials Project

Gd3NbO7 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 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.42 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 NbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Gd–O bond distances ranging from 2.27–2.65 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form distorted OGd3Nb tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGd2O4 by Materials Project

CaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.21–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OCa2Gd3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids.

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 Gd2W2O9 by Materials Project

Gd2W2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.86 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.87 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent W6+ 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 in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2P4O13 by Materials Project

Gd2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.46 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NbO7 by Materials Project

Gd3NbO7 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 NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.25–2.51 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 2.36–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 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 Nb–O bond distances ranging from 1.97–2.05 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 Nb5+ 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 3-coordinate geometry to three Gd3+ and one Nb5+ 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 Nb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.47 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.02–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Zr4+ atoms to form distorted OGdZr3 trigonal pyramids that share corners with two equivalent OGd3Zr tetrahedra, a cornercorner with one OGd3Zr trigonal pyramid, and edges with two OGdZr3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr tetrahedra that share corners with two equivalent OGd3Zr tetrahedra, corners with five OGdZr3 trigonal pyramids, and an edgeedge with one OGd3Zr trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr trigonal pyramids that share corners with three equivalent OGd3Zr tetrahedra, a cornercorner with one OGdZr3 trigonal pyramid, an edgeedge with one OGd3Zr tetrahedra, and edges with two OGdZr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Zr4+ atoms.

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↗
DOE OSTI2020

Materials Data on Gd3NbO7 by Materials Project

Gd3NbO7 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 to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Gd–O bond distances ranging from 2.25–2.65 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Gd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CF2 by Materials Project

Gd2CF2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent C4- and four equivalent F1- atoms. All Gd–C bond lengths are 2.56 Å. There are three shorter (2.43 Å) and one longer (2.68 Å) Gd–F bond lengths. C4- is bonded to six equivalent Gd3+ atoms to form edge-sharing CGd6 octahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNiB4 by Materials Project

GdNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.80–2.88 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.81 Å) and eight longer (2.86 Å) Gd–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.09 Å) and four longer (2.20 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Gd3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2SCl4 by Materials Project

Gd2SCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six Cl1- atoms. Both Gd–S bond lengths are 2.77 Å. There are a spread of Gd–Cl bond distances ranging from 2.75–3.26 Å. S2- is bonded to four equivalent Gd3+ atoms to form distorted edge-sharing SGd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗