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DOE OSTI2020

Materials Data on GdSnPd2 by Materials Project

GdPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Gd–Pd bond lengths are 2.96 Å. All Gd–Sn bond lengths are 3.42 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.96 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Gd and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu4Au by Materials Project

GdAuCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All Gd–Au bond lengths are 3.09 Å. All Gd–Cu bond lengths are 2.96 Å. Au is bonded in a 4-coordinate geometry to four equivalent Gd and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.96 Å. Cu is bonded to three equivalent Gd, three equivalent Au, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuGd3Cu6Au3 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.54 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGdAl4 by Materials Project

GdPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Gd–Pr bond lengths are 3.43 Å. All Gd–Al bond lengths are 3.28 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.28 Å. Al is bonded to three equivalent Gd, three equivalent Pr, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlPr3Gd3Al6 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.80 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInNi4 by Materials Project

GdNi4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Gd–Ni bond lengths are 2.93 Å. All Gd–In bond lengths are 3.06 Å. Ni is bonded to three equivalent Gd, six equivalent Ni, and three equivalent In atoms to form a mixture of face, edge, and corner-sharing NiGd3In3Ni6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.52 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.93 Å. In is bonded in a 4-coordinate geometry to four equivalent Gd and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2PdRh by Materials Project

Gd2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Gd–Rh bond lengths are 3.04 Å. All Gd–Pd bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Gd2O7 by Materials Project

Gd2Ce2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.65 Å. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.61 Å. In the fourth Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.66 Å. In the fifth 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 2.25–2.57 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.21–2.32 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.34 Å. In the fifth Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two equivalent OGd4 tetrahedra, and edges with two OCe2Gd2 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two OGd4 tetrahedra, and edges with three OCe2Gd2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two OGd4 tetrahedra, and edges with three OCe2Gd2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two equivalent OCeGd3 tetrahedra, and edges with two OCe2Gd2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, a cornercorner with one OCe2Gd2 trigonal pyramid, edges with two OGd4 tetrahedra, and an edgeedge with one OCe3Gd trigonal pyramid. In the sixth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form OCe2Gd2 tetrahedra that share corners with ten OCeGd3 tetrahedra, corners with two OCe2Gd2 trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OCe3Gd trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form distorted OCe2Gd2 trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the ninth O2- site, O2- is bonded to two Gd3+ and two Ce4+ atoms to form distorted OCe2Gd2 trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with five OCe2Gd2 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the tenth O2- site, O2- is bonded to one Gd3+ and three Ce4+ atoms to form distorted OCe3Gd trigonal pyramids that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with four OCe2Gd2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ce4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ce4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OCeGd3 tetrahedra, corners with four OCe2Gd2 trigonal pyramids, and edges with six OCeGd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ce4+ atom to form OCeGd3 tetrahedra that share corners with six OCeGd3 tetrahedra, corners with five OCe2Gd2 trigonal pyramids, and edges with six OCeGd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(GaNi3)2 by Materials Project

Gd3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.77 Å) and four longer (3.06 Å) Gd–Ni bond lengths. All Gd–Ga bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Gd, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.58 Å) and two longer (2.88 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.50 Å. Ga is bonded to six equivalent Gd and six equivalent Ni atoms to form a mixture of corner and face-sharing GaGd6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd2In by Materials Project

LiGd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Li–Gd bond lengths are 3.25 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Gd–In bond lengths are 3.25 Å. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ZnRh by Materials Project

Gd2RhZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Zn atoms. All Gd–Rh bond lengths are 3.07 Å. All Gd–Zn bond lengths are 3.07 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAgSn2 by Materials Project

GdAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to four equivalent Ag and eight equivalent Sn atoms to form GdAg4Sn8 cuboctahedra that share corners with twelve equivalent GdAg4Sn8 cuboctahedra, edges with eight equivalent AgGd4Sn8 cuboctahedra, edges with sixteen equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent AgGd4Sn8 cuboctahedra, faces with six equivalent GdAg4Sn8 cuboctahedra, and faces with eight equivalent SnGd4Ag4Sn4 cuboctahedra. All Gd–Ag bond lengths are 3.32 Å. All Gd–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Gd and eight equivalent Sn atoms to form AgGd4Sn8 cuboctahedra that share corners with twelve equivalent AgGd4Sn8 cuboctahedra, edges with eight equivalent GdAg4Sn8 cuboctahedra, edges with sixteen equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent GdAg4Sn8 cuboctahedra, faces with six equivalent AgGd4Sn8 cuboctahedra, and faces with eight equivalent SnGd4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Gd, four equivalent Ag, and four equivalent Sn atoms to form distorted SnGd4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnGd4Ag4Sn4 cuboctahedra, edges with eight equivalent GdAg4Sn8 cuboctahedra, edges with eight equivalent AgGd4Sn8 cuboctahedra, edges with eight equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent GdAg4Sn8 cuboctahedra, faces with four equivalent AgGd4Sn8 cuboctahedra, and faces with ten equivalent SnGd4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Gd(FeO3)3 by Materials Project

Sr2Gd(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Gd is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Gd, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ZnAg by Materials Project

Gd2AgZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Gd–Ag bond lengths are 3.21 Å. All Gd–Zn bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlGa by Materials Project

GdGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of face and edge-sharing GdAl6Ga6 cuboctahedra. All Gd–Ga bond lengths are 3.17 Å. All Gd–Al bond lengths are 3.17 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Al atoms. All Ga–Al bond lengths are 2.57 Å. Al is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3TlC by Materials Project

Gd3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Gd–Tl bond lengths are 3.53 Å. Both Gd–C bond lengths are 2.50 Å. Tl is bonded to twelve equivalent Gd atoms to form TlGd12 cuboctahedra that share corners with twelve equivalent TlGd12 cuboctahedra, faces with six equivalent TlGd12 cuboctahedra, and faces with eight equivalent CGd6 octahedra. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent CGd6 octahedra and faces with eight equivalent TlGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Si3 by Materials Project

Gd2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Gd–Si bond distances ranging from 3.01–3.09 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Si–Si bond lengths are 2.30 Å. In the second Si site, Si is bonded to six equivalent Gd atoms to form distorted edge-sharing SiGd6 pentagonal pyramids. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2SnAu2 by Materials Project

Gd2Au2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (3.10 Å) Gd–Au bond lengths. All Gd–Sn bond lengths are 3.53 Å. Au is bonded in a 9-coordinate geometry to six equivalent Gd, one Au, and two equivalent Sn atoms. The Au–Au bond length is 2.83 Å. Both Au–Sn bond lengths are 3.13 Å. Sn is bonded to eight equivalent Gd and four equivalent Au atoms to form a mixture of face and corner-sharing SnGd8Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd12Co6Pb by Materials Project

Gd12Co6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Gd is bonded in a 1-coordinate geometry to four equivalent Co and one Pb atom. There are a spread of Gd–Co bond distances ranging from 2.68–3.54 Å. The Gd–Pb bond length is 3.54 Å. Co is bonded in a 2-coordinate geometry to eight equivalent Gd and one Co atom. The Co–Co bond length is 2.20 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2TlZn by Materials Project

Gd2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Gd–Zn bond lengths are 3.24 Å. All Gd–Tl bond lengths are 3.24 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗