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DOE OSTI2020

Materials Data on Gd2Ni17 by Materials Project

Gd2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.92–3.22 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.82–3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Gd and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.70 Å. In the second Ni site, Ni is bonded to three Gd and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiGd3Ni9 cuboctahedra. There are four shorter (2.40 Å) and one longer (2.60 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to two equivalent Gd and ten Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Ni10 cuboctahedra. Both Ni–Ni bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Gd and thirteen Ni atoms. The Ni–Ni bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(CuGe)4 by Materials Project

Gd3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.03 Å) and two longer (3.10 Å) Gd–Cu bond lengths. There are two shorter (3.03 Å) and four longer (3.10 Å) Gd–Ge bond lengths. In the second Gd site, Gd is bonded to six Ge atoms to form distorted edge-sharing GdGe6 octahedra. There are four shorter (2.97 Å) and two longer (3.05 Å) Gd–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Gd, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.52–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Gd, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Gd and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Al7Ag2 by Materials Project

Gd3Ag2Al7 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.19–3.29 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Gd–Ag bond lengths are 3.22 Å. All Gd–Al bond lengths are 3.56 Å. Ag is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. There are three shorter (2.71 Å) and three longer (2.78 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to five Gd, two equivalent Ag, and five Al atoms. There are three shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six equivalent Gd and six equivalent Al atoms to form edge-sharing AlGd6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Gd5(RuO7)2 by Materials Project

Gd5(RuO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two RuO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Gd–O bond distances ranging from 2.21–2.51 Å. In the second Gd site, Gd is bonded in a distorted square co-planar geometry to eight O atoms. There are four shorter (2.25 Å) and four longer (2.82 Å) Gd–O bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.91 Å) and two longer (2.02 Å) Ru–O bond length. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.90 Å) and two longer (2.00 Å) Ru–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Gd and one Ru atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Ru atom. In the fourth O site, O is bonded to two equivalent Gd and two Ru atoms to form distorted corner-sharing OGd2Ru2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5B3O13 by Materials Project

Gd5B3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.57 Å. In the second Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.38 Å) and three longer (2.67 Å) Gd–O bond lengths. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Gd and one B atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Gd atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Gd and one B atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Gd and one B atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrGd3 by Materials Project

SrGd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Gd atoms to form SrGd12 cuboctahedra that share corners with four equivalent SrGd12 cuboctahedra, corners with eight equivalent GdSr4Gd8 cuboctahedra, edges with eight equivalent SrGd12 cuboctahedra, edges with sixteen equivalent GdSr4Gd8 cuboctahedra, faces with four equivalent SrGd12 cuboctahedra, and faces with fourteen GdSr4Gd8 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.73 Å) Sr–Gd bond lengths. There are two inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Sr and eight Gd atoms to form GdSr4Gd8 cuboctahedra that share corners with twelve equivalent GdSr4Gd8 cuboctahedra, edges with eight equivalent SrGd12 cuboctahedra, edges with sixteen GdSr4Gd8 cuboctahedra, faces with four equivalent SrGd12 cuboctahedra, and faces with fourteen GdSr4Gd8 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.73 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Sr and eight equivalent Gd atoms to form GdSr4Gd8 cuboctahedra that share corners with four equivalent GdSr4Gd8 cuboctahedra, corners with eight equivalent SrGd12 cuboctahedra, edges with twenty-four GdSr4Gd8 cuboctahedra, faces with six equivalent SrGd12 cuboctahedra, and faces with twelve GdSr4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3(P3Pd10)2 by Materials Project

Gd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to sixteen Pd atoms to form distorted GdPd16 tetrahedra that share edges with six equivalent GdPd16 tetrahedra and faces with four equivalent GdP6Pd12 cuboctahedra. There are four shorter (2.88 Å) and twelve longer (3.36 Å) Gd–Pd bond lengths. In the second Gd site, Gd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing GdP6Pd12 cuboctahedra. All Gd–Pd bond lengths are 3.01 Å. All Gd–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Gd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Gd, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Gd and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17 by Materials Project

Gd2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.98–3.28 Å. In the second Gd site, Gd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.96–3.22 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with six equivalent FeGd3Fe9 cuboctahedra, and faces with ten FeGd2Fe10 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the fourth Fe site, Fe is bonded to three Gd and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeGd3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(CoGe2)2 by Materials Project

Gd3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Gd–Co bond distances ranging from 2.89–3.27 Å. There are a spread of Gd–Ge bond distances ranging from 2.99–3.28 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Gd–Ge bond distances ranging from 3.02–3.36 Å. Co is bonded in a 4-coordinate geometry to four equivalent Gd and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Gd, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 3.07 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Gd, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Ho by Materials Project

HoGd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Gd atoms to form HoGd12 cuboctahedra that share corners with four equivalent HoGd12 cuboctahedra, corners with eight equivalent GdGd8Ho4 cuboctahedra, edges with eight equivalent HoGd12 cuboctahedra, edges with sixteen equivalent GdGd8Ho4 cuboctahedra, faces with four equivalent HoGd12 cuboctahedra, and faces with fourteen GdGd8Ho4 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.56 Å) Ho–Gd bond lengths. There are two inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Ho and eight Gd atoms to form GdGd8Ho4 cuboctahedra that share corners with twelve equivalent GdGd8Ho4 cuboctahedra, edges with eight equivalent HoGd12 cuboctahedra, edges with sixteen GdGd8Ho4 cuboctahedra, faces with four equivalent HoGd12 cuboctahedra, and faces with fourteen GdGd8Ho4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Ho and eight equivalent Gd atoms to form GdGd8Ho4 cuboctahedra that share corners with four equivalent GdGd8Ho4 cuboctahedra, corners with eight equivalent HoGd12 cuboctahedra, edges with twenty-four GdGd8Ho4 cuboctahedra, faces with six equivalent HoGd12 cuboctahedra, and faces with twelve GdGd8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSe2NO11 by Materials Project

Gd(SeO4)2NOO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; two nitroxyl molecules; and one Gd(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Gd(SeO4)2 sheet, Gd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Gd atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Gd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Gd and one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdAl3Ni2 by Materials Project

GdNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Gd–Ni bond lengths are 3.16 Å. There are six shorter (3.19 Å) and six longer (3.33 Å) Gd–Al bond lengths. In the second Gd site, Gd is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Gd–Ni bond lengths are 2.84 Å. Ni is bonded in a 9-coordinate geometry to three Gd and six Al atoms. There are four shorter (2.50 Å) and two longer (2.53 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdRh3 by Materials Project

GdRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Gd–Rh bond distances ranging from 3.03–3.33 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Gd–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Gd and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhGd5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.70 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Gd and six equivalent Rh atoms to form RhGd6Rh6 cuboctahedra that share corners with twelve equivalent RhGd5Rh7 cuboctahedra, edges with six equivalent RhGd6Rh6 cuboctahedra, and faces with eighteen equivalent RhGd5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZnGe by Materials Project

GdZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Gd–Zn bond lengths are 2.96 Å. All Gd–Ge bond lengths are 3.29 Å. In the second Gd site, Gd is bonded to six equivalent Ge atoms to form distorted edge-sharing GdGe6 octahedra. All Gd–Ge bond lengths are 3.06 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Gd and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.53 Å. Ge is bonded in a 6-coordinate geometry to six Gd and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5CuBi3 by Materials Project

Gd5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing GdCu2Bi5 pentagonal bipyramids. Both Gd–Cu bond lengths are 2.90 Å. There are a spread of Gd–Bi bond distances ranging from 3.21–3.49 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Gd–Bi bond lengths are 3.35 Å. Cu is bonded to six equivalent Gd atoms to form face-sharing CuGd6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Br3 by Materials Project

Gd2Br3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd2Br3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Br atoms. There are a spread of Gd–Br bond distances ranging from 2.90–3.05 Å. In the second Gd site, Gd is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Gd–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to three Gd atoms. In the third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe5P3 by Materials Project

GdFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Gd–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Gd–P bond distances ranging from 2.79–2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and four P atoms to form distorted FeGd3P4 tetrahedra that share corners with twelve FeGd3P4 tetrahedra, edges with six FeGd3P4 tetrahedra, and faces with six FeGdP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the third Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.34 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.53 Å. In the fifth Fe site, Fe is bonded to one Gd and four P atoms to form distorted FeGdP4 tetrahedra that share corners with nine FeGd3P4 tetrahedra, edges with five FeGdP4 tetrahedra, and faces with two equivalent FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Ga16Co3 by Materials Project

Gd4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with eight equivalent GdGa12 cuboctahedra, edges with two equivalent GaGd4Ga8 cuboctahedra, faces with two equivalent GaGd4Ga8 cuboctahedra, faces with five equivalent GdGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaGd4Ga8 cuboctahedra and faces with eight equivalent GdGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded to four equivalent Gd and eight Ga atoms to form distorted GaGd4Ga8 cuboctahedra that share corners with four equivalent GaGd4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent GdGa12 cuboctahedra, a faceface with one GaGd4Ga8 cuboctahedra, and faces with four equivalent GdGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.88 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. The Ga–Ga bond length is 2.99 Å.

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