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Materials Data on GdH2I3O10 by Materials Project

Gd(IO3)3H2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules and one Gd(IO3)3 framework. In the Gd(IO3)3 framework, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.65 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve equivalent ErAl12 cuboctahedra, edges with twelve equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Er–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, corners with twelve equivalent AlGd2Er2Al8 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.09 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent GdAl12 cuboctahedra, corners with fourteen equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.93 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm4GdS5 by Materials Project

GdSm4S5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and four longer (2.88 Å) Gd–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six SmS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.87–2.93 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four SmS6 octahedra, an edgeedge with one GdS6 octahedra, and edges with eleven SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–S bond distances ranging from 2.87–2.96 Å. There are three inequivalent S sites. In the first S site, S is bonded to two equivalent Gd and four Sm atoms to form a mixture of edge and corner-sharing SSm4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to two equivalent Gd and four equivalent Sm atoms to form SSm4Gd2 octahedra that share corners with six SSm6 octahedra and edges with twelve SSm4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Gd3Si2S8Br by Materials Project

Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Gd–S bond distances ranging from 2.88–3.07 Å. The Gd–Br bond length is 3.45 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six S2- and one Br1- atom. There are four shorter (2.87 Å) and two longer (3.12 Å) Gd–S bond lengths. The Gd–Br bond length is 2.92 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. Br1- is bonded in a distorted single-bond geometry to three Gd3+ atoms.

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Materials Data on GdIn5Rh by Materials Project

GdRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve In atoms to form GdIn12 cuboctahedra that share corners with four equivalent GdIn12 cuboctahedra, faces with four equivalent GdIn12 cuboctahedra, and faces with four equivalent InGd4In8 cuboctahedra. There are eight shorter (3.27 Å) and four longer (3.31 Å) Gd–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.27 Å. In the second In site, In is bonded to four equivalent Gd and eight equivalent In atoms to form distorted InGd4In8 cuboctahedra that share corners with four equivalent InGd4In8 cuboctahedra, faces with four equivalent GdIn12 cuboctahedra, and faces with four equivalent InGd4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on GdHg3 by Materials Project

GdHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded to twelve Hg atoms to form a mixture of face and corner-sharing GdHg12 cuboctahedra. There are a spread of Gd–Hg bond distances ranging from 3.20–3.37 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Gd atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd4Mo4O11 by Materials Project

Gd4Mo4O11 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with two equivalent GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with three GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.65 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 Å. There are three inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five O2- atoms to form MoO5 square pyramids that share edges with two GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.13 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mo–O bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Mo+2.50+ atom to form distorted OGd3Mo tetrahedra that share corners with seven OGd3Mo tetrahedra, corners with two equivalent OGd3Mo2 trigonal bipyramids, corners with three OGdMo3 trigonal pyramids, edges with two OGd3Mo tetrahedra, and an edgeedge with one OGd3Mo2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Gd3+ and three Mo+2.50+ atoms to form OGdMo3 trigonal pyramids that share corners with six OGd3Mo tetrahedra, a cornercorner with one OGdMo3 trigonal pyramid, edges with two equivalent OGd3Mo2 trigonal bipyramids, and an edgeedge with one OGdMo3 trigonal pyramid. In the third O2- site, O2- is bonded to one Gd3+ and three Mo+2.50+ atoms to form OGdMo3 trigonal pyramids that share corners with six OGd3Mo tetrahedra, a cornercorner with one OGdMo3 trigonal pyramid, edges with two equivalent OGd3Mo2 trigonal bipyramids, and an edgeedge with one OGdMo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Gd3+ and two Mo+2.50+ atoms to form distorted OGd3Mo2 trigonal bipyramids that share corners with eight OGd3Mo tetrahedra, edges with two OGd3Mo tetrahedra, an edgeedge with one OGd3Mo2 trigonal bipyramid, edges with two OGdMo3 trigonal pyramids, and a faceface with one OGd3Mo2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with eight OGd3Mo tetrahedra, corners with four equivalent OGd3Mo2 trigonal bipyramids, corners with two equivalent OGdMo3 trigonal pyramids, and edges with four OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Gd3+ and three Mo+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd3Mo tetrahedra, corners with four equivalent OGd3Mo2 trigonal bipyramids, corners with two OGdMo3 trigonal pyramids, edges with four OGd4 tetrahedra, and an edgeedge with one OGd3Mo2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Gd3+ and three Mo+2.50+ atoms.

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Materials Data on GdAlZnGe2 by Materials Project

GdZnAlGe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Gd is bonded to six Ge atoms to form GdGe6 octahedra that share corners with six equivalent ZnGe4 tetrahedra, corners with six equivalent AlGe4 tetrahedra, edges with six equivalent GdGe6 octahedra, edges with three equivalent ZnGe4 tetrahedra, and edges with three equivalent AlGe4 tetrahedra. There are three shorter (2.96 Å) and three longer (3.01 Å) Gd–Ge bond lengths. Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent ZnGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are three shorter (2.53 Å) and one longer (2.73 Å) Zn–Ge bond lengths. Al is bonded to four Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent ZnGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are one shorter (2.57 Å) and three longer (2.58 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Gd, one Zn, and three equivalent Al atoms to form distorted GeGd3Al3Zn pentagonal bipyramids that share corners with three equivalent GeGd3AlZn3 pentagonal bipyramids and edges with twelve GeGd3Al3Zn pentagonal bipyramids. In the second Ge site, Ge is bonded to three equivalent Gd, three equivalent Zn, and one Al atom to form a mixture of distorted edge and corner-sharing GeGd3AlZn3 pentagonal bipyramids.

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Materials Data on GdH2ClO2 by Materials Project

Gd(OH)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Gd(OH)2Cl sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.46 Å. Both Gd–Cl bond lengths are 2.95 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 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Gd3+ atoms.

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Materials Data on GdAl by Materials Project

GdAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Gd–Al bond distances ranging from 3.09–3.44 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight equivalent Gd and four Al atoms to form a mixture of corner, edge, and face-sharing AlGd8Al4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Gd and two equivalent Al atoms.

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Materials Data on Gd4Ga12Pd by Materials Project

Gd4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with twelve equivalent GdGa12 cuboctahedra, faces with six equivalent GdGa12 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.32 Å) and six longer (3.35 Å) Gd–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share faces with eight equivalent GdGa12 cuboctahedra. All Pd–Ga bond lengths are 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Gd and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdPS by Materials Project

GdPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Gd–P bond lengths. There are a spread of Gd–S bond distances ranging from 2.79–2.92 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.93 Å) and two longer (3.12 Å) Gd–P bond lengths. There are a spread of Gd–S bond distances ranging from 2.77–2.87 Å. P1- is bonded in a distorted hexagonal planar geometry to four Gd3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.

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Materials Data on LaGd3(ClO)4 by Materials Project

Gd3La(OCl)4 is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Gd–O bond lengths. There are four shorter (3.12 Å) and one longer (3.25 Å) Gd–Cl bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and five Cl1- atoms. There are one shorter (2.29 Å) and three longer (2.30 Å) Gd–O bond lengths. There are a spread of Gd–Cl bond distances ranging from 3.13–3.20 Å. La3+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) La–O bond lengths. There are one shorter (3.12 Å) and four longer (3.15 Å) La–Cl bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OLa2Gd2 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OLa2Gd2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent La3+ atoms.

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Materials Data on Pm3Gd by Materials Project

GdPm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Pm atoms to form GdPm12 cuboctahedra that share corners with four equivalent GdPm12 cuboctahedra, corners with eight equivalent PmPm8Gd4 cuboctahedra, edges with eight equivalent GdPm12 cuboctahedra, edges with sixteen equivalent PmPm8Gd4 cuboctahedra, faces with four equivalent GdPm12 cuboctahedra, and faces with fourteen PmPm8Gd4 cuboctahedra. There are four shorter (3.64 Å) and eight longer (3.65 Å) Gd–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Gd and eight Pm atoms to form PmPm8Gd4 cuboctahedra that share corners with twelve equivalent PmPm8Gd4 cuboctahedra, edges with eight equivalent GdPm12 cuboctahedra, edges with sixteen PmPm8Gd4 cuboctahedra, faces with four equivalent GdPm12 cuboctahedra, and faces with fourteen PmPm8Gd4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.65 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Gd and eight equivalent Pm atoms to form PmPm8Gd4 cuboctahedra that share corners with four equivalent PmPm8Gd4 cuboctahedra, corners with eight equivalent GdPm12 cuboctahedra, edges with twenty-four PmPm8Gd4 cuboctahedra, faces with six equivalent GdPm12 cuboctahedra, and faces with twelve PmPm8Gd4 cuboctahedra.

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Materials Data on GdY3 by Materials Project

GdY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Y atoms to form GdY12 cuboctahedra that share corners with four equivalent GdY12 cuboctahedra, corners with eight equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen equivalent YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen YGd4Y8 cuboctahedra. All Gd–Y bond lengths are 3.59 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Gd and eight Y atoms to form YGd4Y8 cuboctahedra that share corners with twelve equivalent YGd4Y8 cuboctahedra, edges with eight equivalent GdY12 cuboctahedra, edges with sixteen YGd4Y8 cuboctahedra, faces with four equivalent GdY12 cuboctahedra, and faces with fourteen YGd4Y8 cuboctahedra. All Y–Y bond lengths are 3.59 Å. In the second Y site, Y is bonded to four equivalent Gd and eight equivalent Y atoms to form YGd4Y8 cuboctahedra that share corners with four equivalent YGd4Y8 cuboctahedra, corners with eight equivalent GdY12 cuboctahedra, edges with twenty-four YGd4Y8 cuboctahedra, faces with six equivalent GdY12 cuboctahedra, and faces with twelve YGd4Y8 cuboctahedra.

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Materials Data on GdYCu4 by Materials Project

GdYCu4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Gd–Cu bond distances ranging from 2.99–3.17 Å. Y is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.99–3.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Gd, three equivalent Y, and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.78 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Gd, three equivalent Y, and four Cu atoms. The Cu–Cu bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
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Materials Data on GdHoAl6 by Materials Project

HoGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlGd2Ho2Al8 cuboctahedra, edges with six equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.10 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with twelve equivalent GdAl12 cuboctahedra, edges with twelve equivalent AlGd2Ho2Al8 cuboctahedra, faces with six equivalent HoAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ho, two equivalent Gd, and eight Al atoms to form distorted AlGd2Ho2Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen equivalent AlGd2Ho2Al8 cuboctahedra, edges with two equivalent HoAl12 cuboctahedra, edges with four equivalent GdAl12 cuboctahedra, edges with four equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Si2BrO8 by Materials Project

Gd3Si2O8Br is Zircon-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. The Gd–Br bond length is 3.06 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.73 Å. There are one shorter (2.96 Å) and one longer (3.00 Å) Gd–Br bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms.

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