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DOE OSTI2020

Materials Data on Ba2GdCl7 by Materials Project

Ba2GdCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. Gd3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.71–2.84 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Gd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Ga5O12 by Materials Project

Gd3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.52 Å) Gd–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Ga–O bond lengths are 1.87 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGdCl5 by Materials Project

BaGdCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.58 Å. Gd3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Gd tetrahedra.

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Materials Data on GdBO3 by Materials Project

GdBO3 crystallizes in the trigonal R32 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 2.31–2.54 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ and two equivalent B3+ atoms.

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DOE OSTI2020

Materials Data on Na3GdCl6 by Materials Project

Na3GdCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (2.77 Å) and three longer (3.04 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Na–Cl bond lengths are 2.85 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Gd–Cl bond lengths are 2.69 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom.

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DOE OSTI2020

Materials Data on Sr(GdSe2)2 by Materials Project

Sr(GdSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.06 Å) and four longer (3.26 Å) Sr–Se bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.91–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Gd3+ atoms.

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Materials Data on Ca(GdS2)2 by Materials Project

CaGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.06 Å) Ca–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.03 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Gd3+ atoms.

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Materials Data on GdPaO4 by Materials Project

PaGdO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.40 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd2Pa2 tetrahedra.

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Materials Data on Sr(GdS2)2 by Materials Project

Sr(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.12 Å) Sr–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent GdS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Gd3+ atoms.

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Materials Data on GdPO4 by Materials Project

GdPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2MgS4 by Materials Project

MgGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.61 Å) and four longer (3.17 Å) Mg–S bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.72–3.14 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTiCdSbO7 by Materials Project

GdTiCdSbO7 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.26–2.66 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing OGd2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CuO4 by Materials Project

Gd2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.66 Å) Gd–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd4Cu2 octahedra, corners with four equivalent OGd4 tetrahedra, edges with two equivalent OGd4Cu2 octahedra, and edges with four equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Cu2+ atoms to form distorted OGd4Cu2 octahedra that share corners with two equivalent OGd4Cu2 octahedra, corners with twelve equivalent OGd4 tetrahedra, edges with two equivalent OGd4Cu2 octahedra, edges with two equivalent OGd4 tetrahedra, and faces with four equivalent OGd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTaO4 by Materials Project

GdTaO4 crystallizes in the monoclinic P2/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 2.33–2.60 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Sb5O12 by Materials Project

Gd3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.65 Å) Gd–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.23 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2Ru2O7 by Materials Project

Gd2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.51 Å) Gd–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ru–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaGd2CoO5 by Materials Project

BaGd2CoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.95 Å) and eight longer (3.00 Å) Ba–O bond lengths. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.47 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.25 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaGd2PdO5 by Materials Project

Gd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (2.99 Å) Ba–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.57 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Pd2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.

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