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DOE OSTI2020

Materials Data on GdNi4B by Materials Project

GdNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.90 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.89 Å) and four longer (2.90 Å) Gd–Ni bond lengths. There are two shorter (2.88 Å) and four longer (2.90 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.90 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaGd3 by Materials Project

Gd3La crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eight equivalent LaGd12 cuboctahedra, edges with sixteen GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with fourteen GdLa4Gd8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.64 Å) Gd–Gd bond lengths. All Gd–La bond lengths are 3.63 Å. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent GdLa4Gd8 cuboctahedra, corners with eight equivalent LaGd12 cuboctahedra, edges with twenty-four GdLa4Gd8 cuboctahedra, faces with six equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 cuboctahedra. All Gd–La bond lengths are 3.64 Å. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with eight equivalent GdLa4Gd8 cuboctahedra, edges with eight equivalent LaGd12 cuboctahedra, edges with sixteen equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with fourteen GdLa4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Pb3 by Materials Project

Gd5Pb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six Pb atoms. All Gd–Pb bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.18–3.67 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.17–3.67 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Gd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Gd atoms.

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Materials Data on GdCo4B by Materials Project

GdCo4B 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 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Gd–Co bond lengths are 2.90 Å. All Gd–B bond lengths are 2.91 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Gd–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Gd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
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.

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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.

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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↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

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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.

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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.

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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.

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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.

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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.

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DOE OSTI2020

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↗
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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.

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