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DOE OSTI2020

Materials Data on GdIn2Cu9 by Materials Project

GdCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.10 Å) and eight longer (3.35 Å) Gd–Cu bond lengths. All Gd–In bond lengths are 3.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuGd2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuGd2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.56 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.93 Å. In the second Cu site, Cu is bonded to two equivalent Gd, eight Cu, and two equivalent In atoms to form distorted CuGd2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuGd2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.79 Å. Both Cu–In bond lengths are 2.96 Å. In the third Cu site, Cu is bonded to two equivalent Gd, seven Cu, and three equivalent In atoms to form distorted CuGd2In3Cu7 cuboctahedra that share corners with eighteen CuIn4Cu8 cuboctahedra, edges with nine CuGd2In2Cu8 cuboctahedra, and faces with twenty CuIn4Cu8 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.56 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and two longer (2.87 Å) Cu–In bond lengths. In is bonded in a 6-coordinate geometry to two equivalent Gd, twelve Cu, and one In atom. The In–In bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdGa3Ru by Materials Project

GdRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Gd–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Gd–Ga bond lengths. Ru is bonded to four equivalent Gd and eight equivalent Ga atoms to form distorted RuGd4Ga8 cuboctahedra that share corners with four equivalent RuGd4Ga8 cuboctahedra, edges with four equivalent GaGd6 octahedra, and faces with eight equivalent RuGd4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Gd atoms to form GaGd6 octahedra that share corners with six equivalent GaGd6 octahedra and edges with twelve equivalent RuGd4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Gd, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Er by Materials Project

ErGd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Gd atoms to form ErGd12 cuboctahedra that share corners with twelve equivalent ErGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Er4 cuboctahedra, faces with six equivalent ErGd12 cuboctahedra, and faces with twelve equivalent GdGd8Er4 cuboctahedra. All Er–Gd bond lengths are 3.56 Å. Gd is bonded to four equivalent Er and eight equivalent Gd atoms to form GdGd8Er4 cuboctahedra that share corners with twelve equivalent GdGd8Er4 cuboctahedra, edges with eight equivalent ErGd12 cuboctahedra, edges with sixteen equivalent GdGd8Er4 cuboctahedra, faces with four equivalent ErGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Er4 cuboctahedra. All Gd–Gd bond lengths are 3.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl3Cu by Materials Project

Al3CuGd crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Gd–Cu bond lengths are 3.24 Å. There are four shorter (3.10 Å) and eight longer (3.37 Å) Gd–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Gd and five Al atoms. There are one shorter (2.35 Å) and four longer (2.44 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Gd and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Gd and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17C3 by Materials Project

Gd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Gd–Fe bond lengths. All Gd–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent CGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSi2Ni by Materials Project

GdNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Gd–Ni bond lengths are 3.04 Å. There are a spread of Gd–Si bond distances ranging from 3.00–3.07 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Gd and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.23–2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17H3 by Materials Project

Gd2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (2.98 Å) and three longer (3.28 Å) Gd–Fe bond lengths. All Gd–H bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent HGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent HGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–H bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Gd and four Fe atoms to form HGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent HGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3MnAlS7 by Materials Project

Gd3MnAlS7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the fourth Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the sixth Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent MnS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.50–2.66 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent MnS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.50–2.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six GdS7 pentagonal bipyramids and edges with three GdS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six GdS7 pentagonal bipyramids and edges with three GdS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the second S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the third S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the fourth S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the fifth S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the sixth S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra. In the fourteenth S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3Zn by Materials Project

Gd3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Zn atoms to form distorted GdGd8Zn4 cuboctahedra that share corners with twelve equivalent GdGd8Zn4 cuboctahedra, edges with eight equivalent ZnGd12 cuboctahedra, edges with sixteen equivalent GdGd8Zn4 cuboctahedra, faces with four equivalent ZnGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Zn4 cuboctahedra. All Gd–Gd bond lengths are 3.41 Å. All Gd–Zn bond lengths are 3.41 Å. Zn is bonded to twelve equivalent Gd atoms to form ZnGd12 cuboctahedra that share corners with twelve equivalent ZnGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Zn4 cuboctahedra, faces with six equivalent ZnGd12 cuboctahedra, and faces with twelve equivalent GdGd8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdGa3Os by Materials Project

GdOsGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Os and ten Ga atoms. All Gd–Os bond lengths are 3.23 Å. There are eight shorter (2.97 Å) and two longer (3.23 Å) Gd–Ga bond lengths. Os is bonded to four equivalent Gd and eight equivalent Ga atoms to form distorted OsGd4Ga8 cuboctahedra that share corners with four equivalent OsGd4Ga8 cuboctahedra, edges with four equivalent GaGd6 octahedra, and faces with eight equivalent OsGd4Ga8 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Gd atoms to form GaGd6 octahedra that share corners with six equivalent GaGd6 octahedra and edges with twelve equivalent OsGd4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Gd, three equivalent Os, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmGd3 by Materials Project

Gd3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Pm atoms to form GdPm4Gd8 cuboctahedra that share corners with twelve equivalent GdPm4Gd8 cuboctahedra, edges with eight equivalent PmGd12 cuboctahedra, edges with sixteen equivalent GdPm4Gd8 cuboctahedra, faces with four equivalent PmGd12 cuboctahedra, and faces with fourteen equivalent GdPm4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.57 Å. All Gd–Pm bond lengths are 3.57 Å. Pm is bonded to twelve equivalent Gd atoms to form PmGd12 cuboctahedra that share corners with twelve equivalent PmGd12 cuboctahedra, edges with twenty-four equivalent GdPm4Gd8 cuboctahedra, faces with six equivalent PmGd12 cuboctahedra, and faces with twelve equivalent GdPm4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlCu4 by Materials Project

AlCu4Gd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.99 Å) and twelve longer (3.29 Å) Gd–Cu bond lengths. All Gd–Al bond lengths are 2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, six equivalent Cu, and three equivalent Al atoms to form CuGd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlGd3Cu9 cuboctahedra, corners with twelve equivalent CuGd4Al2Cu6 cuboctahedra, edges with six equivalent CuGd3Al3Cu6 cuboctahedra, faces with three equivalent AlGd3Cu9 cuboctahedra, and faces with twenty CuGd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Al bond lengths are 2.99 Å. In the second Cu site, Cu is bonded to four equivalent Gd, six Cu, and two equivalent Al atoms to form distorted CuGd4Al2Cu6 cuboctahedra that share corners with four equivalent AlGd3Cu9 cuboctahedra, corners with twenty CuGd3Al3Cu6 cuboctahedra, edges with ten equivalent CuGd4Al2Cu6 cuboctahedra, faces with six equivalent AlGd3Cu9 cuboctahedra, and faces with sixteen CuGd3Al3Cu6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Gd and nine Cu atoms to form distorted AlGd3Cu9 cuboctahedra that share corners with twenty-one CuGd3Al3Cu6 cuboctahedra, edges with six equivalent AlGd3Cu9 cuboctahedra, faces with two equivalent AlGd3Cu9 cuboctahedra, and faces with twenty-one CuGd3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Gd3Si3O13 by Materials Project

Ca2Gd3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with six equivalent GdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.60 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Gd, and one Si 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 4-coordinate geometry to two equivalent Ca, one Gd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Gd, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd3 by Materials Project

LiGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Gd atoms to form LiGd12 cuboctahedra that share corners with six equivalent LiGd12 cuboctahedra, corners with twelve equivalent GdLi4Gd8 cuboctahedra, edges with eighteen equivalent GdLi4Gd8 cuboctahedra, faces with eight equivalent LiGd12 cuboctahedra, and faces with twelve equivalent GdLi4Gd8 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.52 Å) Li–Gd bond lengths. Gd is bonded to four equivalent Li and eight equivalent Gd atoms to form distorted GdLi4Gd8 cuboctahedra that share corners with four equivalent LiGd12 cuboctahedra, corners with fourteen equivalent GdLi4Gd8 cuboctahedra, edges with six equivalent LiGd12 cuboctahedra, edges with twelve equivalent GdLi4Gd8 cuboctahedra, faces with four equivalent LiGd12 cuboctahedra, and faces with sixteen equivalent GdLi4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.46–3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGd3 by Materials Project

Gd3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Ce atoms to form GdCe4Gd8 cuboctahedra that share corners with twelve equivalent GdCe4Gd8 cuboctahedra, edges with eight equivalent CeGd12 cuboctahedra, edges with sixteen equivalent GdCe4Gd8 cuboctahedra, faces with four equivalent CeGd12 cuboctahedra, and faces with fourteen equivalent GdCe4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.56 Å. All Gd–Ce bond lengths are 3.56 Å. Ce is bonded to twelve equivalent Gd atoms to form CeGd12 cuboctahedra that share corners with twelve equivalent CeGd12 cuboctahedra, edges with twenty-four equivalent GdCe4Gd8 cuboctahedra, faces with six equivalent CeGd12 cuboctahedra, and faces with twelve equivalent GdCe4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2(Ga3Ir)3 by Materials Project

Gd2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Gd–Ga bond distances ranging from 3.04–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.65 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Ir, and six Ga atoms. All Ga–Ga bond lengths are 2.77 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Gd, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.94 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, three Ir, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSiO4 by Materials Project

GdSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.77 Å. Si is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Si–O bond distances ranging from 1.64–2.25 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Gd and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GdBeO5 by Materials Project

Sr2BeGdO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.92 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.65–1.69 Å. Gd is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.31–3.04 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one Gd atom. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Sr and two equivalent Gd atoms. In the third O site, O is bonded in a 1-coordinate geometry to four equivalent Sr, one Be, and one Gd atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Sr, one Be, and two equivalent Gd atoms.

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