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DOE OSTI2020

Materials Data on GdMnB4 by Materials Project

GdMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.61–2.73 Å. Mn3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.25–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mn3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mn3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mn3+, and three B+1.50- atoms. The B–B bond length is 1.81 Å.

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Materials Data on GdH3 by Materials Project

GdH3 crystallizes in the trigonal P-3c1 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 2.16–2.52 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Gd3+ atoms. In the second H1- site, H1- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted edge, face, and corner-sharing HGd4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms.

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Materials Data on GdOs2 by Materials Project

GdOs2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Gd–Os bond distances ranging from 3.13–3.19 Å. There are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Gd3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsGd6Os6 cuboctahedra. There are four shorter (2.73 Å) and two longer (2.74 Å) Os–Os bond lengths. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Gd3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsGd6Os6 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.59–2.76 Å. In the third Os+1.50- site, Os+1.50- is bonded to six equivalent Gd3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsGd6Os6 cuboctahedra.

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Materials Data on GdTiO3 by Materials Project

GdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.31–2.72 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OGd2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Ti3+ atoms.

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Materials Data on GdP by Materials Project

GdP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing GdP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–P bond lengths are 2.86 Å. P3- is bonded to six equivalent Gd3+ atoms to form a mixture of edge and corner-sharing PGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on GdSb by Materials Project

GdSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing GdSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Sb bond lengths are 3.15 Å. Sb3- is bonded to six equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SbGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on GdCuS2 by Materials Project

CuGdS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with four equivalent GdS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent GdS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.79–3.02 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GdS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent GdS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.

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Materials Data on GdScS3 by Materials Project

GdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–2.94 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SGd2Sc2 trigonal pyramids.

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Materials Data on GdCuSe2 by Materials Project

GdCuSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to seven Se2- atoms to form distorted GdSe7 pentagonal bipyramids that share corners with four equivalent GdSe7 pentagonal bipyramids, corners with five equivalent CuSe4 tetrahedra, edges with seven equivalent GdSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. There are a spread of Gd–Se bond distances ranging from 2.91–3.17 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent GdSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent GdSe7 pentagonal bipyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.

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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 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.29 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.28 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 corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

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Materials Data on GdAlO3 by Materials Project

GdAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.31–2.64 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2Ti2O7 by Materials Project

Gd2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.22 Å) and six longer (2.53 Å) Gd–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdVO3 by Materials Project

GdVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.30–2.74 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are four shorter (2.03 Å) and two longer (2.08 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent V3+ atoms to form distorted corner-sharing OGd2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdP2H9O10 by Materials Project

GdP2H9O10 crystallizes in the orthorhombic Pnna 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 2.36–2.46 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H+0.78+ 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 Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H+0.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.78+ atom.

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Materials Data on NaGdTiO4 by Materials Project

NaGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom.

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Materials Data on KGdTe4 by Materials Project

KGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All K–Te bond lengths are 3.69 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.23 Å. Te1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.84 Å.

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Materials Data on Gd2Te4O11 by Materials Project

Gd2Te4O11 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 2.32–2.63 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.63 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrGd2Al2O7 by Materials Project

Gd2SrAl2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.79 Å) Sr–O bond lengths. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.68 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five equivalent AlO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Al–O bond distances ranging from 1.88–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one Al3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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