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DOE OSTI2020

Materials Data on Gd2CdO4 by Materials Project

Gd2CdO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent GdO6 octahedra. All Gd–O bond lengths are 2.33 Å. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cd–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Gd3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OGd3Cd trigonal pyramids.

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Materials Data on LiGdO2 by Materials Project

LiGdO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. Gd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Gd–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Gd3+ atoms to form distorted OLiGd3 tetrahedra that share corners with seven equivalent OLi2Gd3 square pyramids, corners with four equivalent OLiGd3 tetrahedra, edges with two equivalent OLi2Gd3 square pyramids, and an edgeedge with one OLiGd3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Gd3+ atoms to form distorted OLi2Gd3 square pyramids that share corners with two equivalent OLi2Gd3 square pyramids, corners with seven equivalent OLiGd3 tetrahedra, edges with three equivalent OLi2Gd3 square pyramids, and edges with two equivalent OLiGd3 tetrahedra.

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Materials Data on CaGd2O4 by Materials Project

CaGd2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.30 Å) and four longer (2.65 Å) Ca–O bond lengths. Gd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Gd–O bond distances ranging from 2.26–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form distorted OCa2Gd3 trigonal bipyramids that share corners with five equivalent OCa2Gd2 tetrahedra, corners with two equivalent OCa2Gd3 trigonal bipyramids, an edgeedge with one OCa2Gd2 tetrahedra, and edges with five equivalent OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Gd3+ atoms to form OCa2Gd2 tetrahedra that share corners with two equivalent OCa2Gd2 tetrahedra, corners with ten equivalent OCa2Gd3 trigonal bipyramids, and edges with two equivalent OCa2Gd3 trigonal bipyramids.

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Materials Data on LiGdO2 by Materials Project

LiGdO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.28 Å. Gd3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.28 Å) and two longer (2.37 Å) Gd–O bond lengths. O2- is bonded to two equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Gd3 square pyramids.

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Materials Data on Gd2HfO5 by Materials Project

Gd2HfO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.63 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Hf4+ atom. 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 two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted corner-sharing OGd2Hf2 trigonal pyramids.

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Materials Data on CsGdO2 by Materials Project

CsGdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.11 Å. Gd3+ is bonded to six equivalent O2- atoms to form edge-sharing GdO6 octahedra. All Gd–O bond lengths are 2.38 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Gd3+ atoms.

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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.

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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°.

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Materials Data on GdTmO3 by Materials Project

TmGdO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Tm–O bond distances ranging from 2.21–2.26 Å. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–3.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Gd3+ atoms to form distorted corner-sharing OGd2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and three equivalent Gd3+ atoms.

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Materials Data on TbGdO3 by Materials Project

TbGdO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Tb–O bond distances ranging from 2.26–2.33 Å. Gd3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Gd3+ atoms to form distorted corner-sharing OTb2Gd2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Gd3+ atom.

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Materials Data on Gd3InO6 by Materials Project

Gd3InO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two InO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two InO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Gd–O bond distances ranging from 2.27–2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.24 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids.

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Materials Data on KGdO2 by Materials Project

KGdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent GdO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.83 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Gd–O bond lengths are 2.36 Å. O2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.56 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

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Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.64 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

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Materials Data on Gd2As4O11 by Materials Project

Gd2As4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.82 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As4+ site, As4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.78–2.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one As4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two As4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As4+ atoms.

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Materials Data on Gd3As5O12 by Materials Project

Gd3As5O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.64 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (2.20 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.22 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All As–O bond lengths are 1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Gd3+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one As3+ atom.

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Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

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Materials Data on GdTa7O19 by Materials Project

GdTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.43 Å) and two longer (2.64 Å) Gd–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and three equivalent Ta5+ atoms.

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