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DOE OSTI2020

Materials Data on GdHO2 by Materials Project

GdOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.51 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Gd3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdBi2IO4 by Materials Project

GdBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.66 Å. O2- is bonded to two equivalent Gd3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OGd2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.

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Materials Data on CsGdSiS4 by Materials Project

CsGdSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.86 Å. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent GdS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.81–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one GdS7 pentagonal bipyramid and edges with three equivalent GdS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Gd3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Gd3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe3(BO3)4 by Materials Project

GdFe3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Gd–O bond lengths are 2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdMn4(CuO4)3 by Materials Project

GdCu3Mn4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.53–2.63 Å. There are four inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3CuSiSe7 by Materials Project

Gd3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.94–3.37 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.41 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.32 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2GdF5 by Materials Project

K2GdF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.91 Å. Gd3+ is bonded to seven F1- atoms to form distorted edge-sharing GdF7 pentagonal bipyramids. There are a spread of Gd–F bond distances ranging from 2.25–2.34 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mo2O7 by Materials Project

Gd2Mo2O7 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 (2.28 Å) and six longer (2.53 Å) Gd–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mo–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Mo2 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.

36 MATERIALS SCIENCE↗
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Materials Data on GdGaGe2O7 by Materials Project

GdGaGe2O7 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 2.31–2.79 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Ga3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MnS4 by Materials Project

MnGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. 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. Mn2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.58 Å) and four longer (3.20 Å) Mn–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(GdS2)2 by Materials Project

EuGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent GdS8 hexagonal bipyramids, corners with four equivalent EuS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent GdS8 hexagonal bipyramids, and faces with four equivalent EuS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.04 Å. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.05 Å) Eu–S bond lengths. S2- is bonded to four equivalent Gd3+ and two equivalent Eu2+ atoms to form a mixture of distorted face, edge, and corner-sharing SEu2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
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Materials Data on Na3GdI6 by Materials Project

Na3GdI6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with three equivalent GdI6 octahedra, and edges with five NaI6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Na–I bond distances ranging from 3.23–3.26 Å. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent GdI6 octahedra, corners with four NaI6 octahedra, edges with two equivalent GdI6 octahedra, and edges with four NaI6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Na–I bond distances ranging from 3.20–3.29 Å. In the third Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with three equivalent GdI6 octahedra, and edges with five NaI6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (3.24 Å) and two longer (3.25 Å) Na–I bond lengths. Gd3+ is bonded to six I1- atoms to form GdI6 octahedra that share corners with two equivalent NaI6 octahedra and edges with eight NaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.07 Å) and four longer (3.10 Å) Gd–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(GdS2)2 by Materials Project

Yb(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.03 Å) Yb–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent GdS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.02 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(GdS2)2 by Materials Project

Sm(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent GdS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent GdS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.83–3.02 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) Sm–S bond lengths. S2- is bonded to four equivalent Gd3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2PbS4 by Materials Project

Gd2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.78–3.09 Å. Pb2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.94 Å) and four longer (3.13 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Pb2+ atoms.

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Materials Data on Gd2CdS4 by Materials Project

Gd2CdS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.75–3.22 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.69 Å) and four longer (3.24 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CdSe4 by Materials Project

Gd2CdSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.87–3.30 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.81 Å) and four longer (3.36 Å) Cd–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdP5 by Materials Project

GdP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Gd–P bond distances ranging from 2.97–3.01 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one Gd3+ and three P+0.60- atoms to form distorted PGdP3 tetrahedra that share corners with nine PGd2P2 tetrahedra and an edgeedge with one PGdP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.18–2.23 Å. In the second P+0.60- site, P+0.60- is bonded to two equivalent Gd3+ and two P+0.60- atoms to form PGd2P2 tetrahedra that share corners with fifteen PGdP3 tetrahedra and an edgeedge with one PGd2P2 tetrahedra. The P–P bond length is 2.23 Å. In the third P+0.60- site, P+0.60- is bonded to two equivalent Gd3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PGd2P2 tetrahedra.

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