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DOE OSTI2020

Materials Data on GdZr by Materials Project

GdZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Gd and six equivalent Zr atoms to form GdGd6Zr6 cuboctahedra that share corners with eighteen equivalent GdGd6Zr6 cuboctahedra, edges with six equivalent GdGd6Zr6 cuboctahedra, edges with twelve equivalent ZrGd6Zr6 cuboctahedra, faces with eight equivalent GdGd6Zr6 cuboctahedra, and faces with twelve equivalent ZrGd6Zr6 cuboctahedra. All Gd–Gd bond lengths are 3.39 Å. All Gd–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Gd and six equivalent Zr atoms to form ZrGd6Zr6 cuboctahedra that share corners with eighteen equivalent ZrGd6Zr6 cuboctahedra, edges with six equivalent ZrGd6Zr6 cuboctahedra, edges with twelve equivalent GdGd6Zr6 cuboctahedra, faces with eight equivalent ZrGd6Zr6 cuboctahedra, and faces with twelve equivalent GdGd6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Cd by Materials Project

Gd3Cd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Cd atoms to form distorted GdGd8Cd4 cuboctahedra that share corners with four equivalent CdGd12 cuboctahedra, corners with fourteen equivalent GdGd8Cd4 cuboctahedra, edges with six equivalent CdGd12 cuboctahedra, edges with twelve equivalent GdGd8Cd4 cuboctahedra, faces with four equivalent CdGd12 cuboctahedra, and faces with sixteen equivalent GdGd8Cd4 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.38–3.62 Å. There are two shorter (3.39 Å) and two longer (3.50 Å) Gd–Cd bond lengths. Cd is bonded to twelve equivalent Gd atoms to form CdGd12 cuboctahedra that share corners with six equivalent CdGd12 cuboctahedra, corners with twelve equivalent GdGd8Cd4 cuboctahedra, edges with eighteen equivalent GdGd8Cd4 cuboctahedra, faces with eight equivalent CdGd12 cuboctahedra, and faces with twelve equivalent GdGd8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGd3 by Materials Project

Gd3Nd 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 Nd atoms to form GdNd4Gd8 cuboctahedra that share corners with twelve equivalent GdNd4Gd8 cuboctahedra, edges with eight equivalent NdGd12 cuboctahedra, edges with sixteen equivalent GdNd4Gd8 cuboctahedra, faces with four equivalent NdGd12 cuboctahedra, and faces with fourteen equivalent GdNd4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.62 Å. All Gd–Nd bond lengths are 3.62 Å. Nd is bonded to twelve equivalent Gd atoms to form NdGd12 cuboctahedra that share corners with twelve equivalent NdGd12 cuboctahedra, edges with twenty-four equivalent GdNd4Gd8 cuboctahedra, faces with six equivalent NdGd12 cuboctahedra, and faces with twelve equivalent GdNd4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y by Materials Project

Gd3Y 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 Y atoms to form GdGd8Y4 cuboctahedra that share corners with twelve equivalent GdGd8Y4 cuboctahedra, edges with eight equivalent YGd12 cuboctahedra, edges with sixteen equivalent GdGd8Y4 cuboctahedra, faces with four equivalent YGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Y4 cuboctahedra. All Gd–Gd bond lengths are 3.57 Å. All Gd–Y bond lengths are 3.57 Å. Y is bonded to twelve equivalent Gd atoms to form YGd12 cuboctahedra that share corners with twelve equivalent YGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Y4 cuboctahedra, faces with six equivalent YGd12 cuboctahedra, and faces with twelve equivalent GdGd8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdIn2Ni9 by Materials Project

GdNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.00 Å) and eight longer (3.26 Å) Gd–Ni bond lengths. All Gd–In bond lengths are 3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Gd, seven Ni, and three equivalent In atoms to form distorted NiGd2In3Ni7 cuboctahedra that share corners with eighteen NiGd2In3Ni7 cuboctahedra, edges with nine NiGd2In2Ni8 cuboctahedra, and faces with twenty NiGd2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.53 Å. There are one shorter (2.60 Å) and two longer (2.78 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Gd, eight Ni, and two equivalent In atoms to form a mixture of distorted edge, corner, and face-sharing NiGd2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.65 Å. Both Ni–In bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiGd2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiGd2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.83 Å. In is bonded in a 6-coordinate geometry to two equivalent Gd, twelve Ni, and one In atom. The In–In bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Zn5Ge by Materials Project

Gd3Zn5Ge crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to ten Zn and one Ge atom. There are a spread of Gd–Zn bond distances ranging from 3.01–3.37 Å. The Gd–Ge bond length is 3.00 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Gd, four Zn, and two equivalent Ge atoms. There are two shorter (2.73 Å) and two longer (3.02 Å) Zn–Zn bond lengths. Both Zn–Ge bond lengths are 2.76 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Zn atoms. Ge is bonded in a distorted q6 geometry to three equivalent Gd and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu4Pd by Materials Project

GdPdCu4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Gd–Pd bond lengths are 2.95 Å. There are a spread of Gd–Cu bond distances ranging from 2.99–3.18 Å. Pd is bonded to three equivalent Gd and nine Cu atoms to form a mixture of edge and corner-sharing PdGd3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.56–2.95 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd, two equivalent Pd, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.08 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Gd, three equivalent Pd, and nine equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlNi4 by Materials Project

GdNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Gd–Ni bond distances ranging from 2.81–3.18 Å. All Gd–Al bond lengths are 3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.48 Å. Both Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiGd4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSi3Ir by Materials Project

GdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.40 Å) Gd–Ir bond lengths. There are a spread of Gd–Si bond distances ranging from 3.09–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Gd and five Si atoms. There are one shorter (2.35 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Gd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Gd, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Al by Materials Project

Gd3Al 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 Al atoms to form distorted GdGd8Al4 cuboctahedra that share corners with twelve equivalent GdGd8Al4 cuboctahedra, edges with eight equivalent AlGd12 cuboctahedra, edges with sixteen equivalent GdGd8Al4 cuboctahedra, faces with four equivalent AlGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Al4 cuboctahedra. All Gd–Gd bond lengths are 3.40 Å. All Gd–Al bond lengths are 3.40 Å. Al is bonded to twelve equivalent Gd atoms to form AlGd12 cuboctahedra that share corners with twelve equivalent AlGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Al4 cuboctahedra, faces with six equivalent AlGd12 cuboctahedra, and faces with twelve equivalent GdGd8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Dy by Materials Project

DyGd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Gd atoms to form DyGd12 cuboctahedra that share corners with twelve equivalent DyGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Dy4 cuboctahedra, faces with six equivalent DyGd12 cuboctahedra, and faces with twelve equivalent GdGd8Dy4 cuboctahedra. All Dy–Gd bond lengths are 3.50 Å. Gd is bonded to four equivalent Dy and eight equivalent Gd atoms to form GdGd8Dy4 cuboctahedra that share corners with twelve equivalent GdGd8Dy4 cuboctahedra, edges with eight equivalent DyGd12 cuboctahedra, edges with sixteen equivalent GdGd8Dy4 cuboctahedra, faces with four equivalent DyGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Dy4 cuboctahedra. All Gd–Gd bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3In by Materials Project

Gd3In 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 In atoms to form distorted GdGd8In4 cuboctahedra that share corners with twelve equivalent GdGd8In4 cuboctahedra, edges with eight equivalent InGd12 cuboctahedra, edges with sixteen equivalent GdGd8In4 cuboctahedra, faces with four equivalent InGd12 cuboctahedra, and faces with fourteen equivalent GdGd8In4 cuboctahedra. All Gd–Gd bond lengths are 3.46 Å. All Gd–In bond lengths are 3.46 Å. In is bonded to twelve equivalent Gd atoms to form InGd12 cuboctahedra that share corners with twelve equivalent InGd12 cuboctahedra, edges with twenty-four equivalent GdGd8In4 cuboctahedra, faces with six equivalent InGd12 cuboctahedra, and faces with twelve equivalent GdGd8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Se3N by Materials Project

Gd3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing GdSe5N octahedra. The Gd–N bond length is 2.20 Å. There are a spread of Gd–Se bond distances ranging from 2.89–3.17 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–Se bond distances ranging from 2.87–3.27 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Gd–N bond lengths are 2.36 Å. There are a spread of Gd–Se bond distances ranging from 2.92–3.33 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SeGd5 square pyramids. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Gd3+ atoms to form distorted SeGd5 square pyramids that share corners with two equivalent NGd4 tetrahedra, edges with four equivalent SeGd5 square pyramids, and edges with three equivalent NGd4 tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa4O12 by Materials Project

GdTa4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Gd–O bond distances ranging from 2.40–3.12 Å. Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and two equivalent Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Gd and two equivalent Ta atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Gd and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMn2 by Materials Project

GdMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Mn atoms. All Gd–Gd bond lengths are 3.15 Å. All Gd–Mn bond lengths are 3.02 Å. Mn is bonded to six equivalent Gd and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnGd6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDy3Ni4 by Materials Project

Dy3GdNi4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.86–2.97 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.87–2.96 Å. Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Dy, one Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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↗