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DOE OSTI2020

Materials Data on GdCuSb2 by Materials Project

GdCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.20 Å) and four longer (3.30 Å) Gd–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.67 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNi2B2C by Materials Project

GdNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Gd–C bond lengths are 2.54 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CGd4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Gd3+ and two equivalent B3- atoms to form distorted CGd4B2 octahedra that share corners with four equivalent CGd4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CGd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Gd2Ti3O10 by Materials Project

Na2Gd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are one shorter (2.30 Å) and four longer (2.71 Å) Na–O bond lengths. Gd3+ is bonded to twelve O2- atoms to form distorted GdO12 cuboctahedra that share corners with eight equivalent GdO12 cuboctahedra, faces with five equivalent GdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.48–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Gd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdCo3B2 by Materials Project

GdCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Gd–B bond lengths are 2.90 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.09 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and six equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdO2 by Materials Project

LiGdO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent GdO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–73°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four equivalent GdO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent GdO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form distorted OLi3Gd3 octahedra that share corners with six equivalent OLiGd3 trigonal pyramids, edges with six equivalent OLi3Gd3 octahedra, and edges with three equivalent OLiGd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Gd3+ atoms to form distorted OLiGd3 trigonal pyramids that share corners with six equivalent OLi3Gd3 octahedra, corners with six equivalent OLiGd3 trigonal pyramids, and edges with three equivalent OLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 1–81°.

36 MATERIALS SCIENCE↗
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Materials Data on GdAl3(PbO4)2 by Materials Project

GdAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.30 Å) and six longer (2.58 Å) Gd–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent GdO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (3.16 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OGdPb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+, two equivalent Al3+, and one Pb2+ atom.

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Materials Data on CsGdHgSe3 by Materials Project

CsGdHgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–3.90 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent HgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.96 Å) and two longer (2.98 Å) Gd–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.63 Å) and two longer (2.78 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Gd3+, and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdNbO6 by Materials Project

Ba2GdNbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.23 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.27 Å) and four longer (2.29 Å) Gd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Nb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GdCu3(PbO4)2 by Materials Project

Pb2Sr2GdCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.82 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.33 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.72 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
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Materials Data on GdInPt2 by Materials Project

InPt2Gd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. There are six shorter (3.04 Å) and two longer (3.10 Å) Gd–Pt bond lengths. Pt2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and three equivalent In1+ atoms. All Pt–In bond lengths are 2.79 Å. In1+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdCl3 by Materials Project

GdCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.82 Å) and three longer (3.00 Å) Gd–Cl bond lengths. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd3+ atoms.

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Materials Data on GdH3 by Materials Project

GdH3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Gd–H bond distances ranging from 2.15–2.39 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Gd3+ atoms to form a mixture of corner, edge, and face-sharing HGd4 tetrahedra. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdP2H4O9 by Materials Project

KGdP2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KGdP2(HO4)2 framework. In the KGdP2(HO4)2 framework, K1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.81 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbGdH2S2O9 by Materials Project

RbGdH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.17 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Gd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Gd3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Gd3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Gd3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Gd3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdBr3 by Materials Project

GdBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdBr3 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to six Br1- atoms to form edge-sharing GdBr6 octahedra. All Gd–Br bond lengths are 2.85 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiGdCl4 by Materials Project

LiGdCl4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four equivalent Cl1- atoms. All Li–Cl bond lengths are 2.41 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.78 Å) and four longer (2.88 Å) Gd–Cl bond lengths. Cl1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdCl4 by Materials Project

NaGdCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.30 Å. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.62–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of corner and edge-sharing ClNa2Gd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Gd2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(MnC3)2 by Materials Project

Gd3(MnC3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to eight C+2.17- atoms. There are a spread of Gd–C bond distances ranging from 2.47–2.84 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent C+2.17- atoms to form face-sharing MnC6 octahedra. All Mn–C bond lengths are 2.10 Å. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+2.17- atoms. All Mn–C bond lengths are 1.82 Å. There are two inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Mn2+, and one C+2.17- atom. The C–C bond length is 1.37 Å. In the second C+2.17- site, C+2.17- is bonded in a 1-coordinate geometry to four equivalent Gd3+, one Mn2+, and one C+2.17- atom.

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