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DOE OSTI2020

Materials Data on TbGd2Ga5O12 by Materials Project

TbGd2Ga5O12 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3TiS6 by Materials Project

Gd3TiS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three 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 TiS6 octahedra, edges with two equivalent TiS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.76–2.90 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.22 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–2.97 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.50 Å) and four longer (2.52 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent TiS6 octahedra. There are two shorter (2.38 Å) and four longer (2.55 Å) Ti–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent Ti3+ atoms to form distorted SGd3Ti2 trigonal bipyramids that share corners with two equivalent SGd4Ti square pyramids, corners with six SGd3Ti2 trigonal bipyramids, an edgeedge with one SGd4Ti square pyramid, and edges with four SGd3Ti2 trigonal bipyramids. In the second S2- site, S2- is bonded to four Gd3+ and one Ti3+ atom to form distorted SGd4Ti square pyramids that share a cornercorner with one SGd4Ti square pyramid, corners with six SGd3Ti2 trigonal bipyramids, edges with two equivalent SGd4Ti square pyramids, and edges with two SGd3Ti2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Ti3+ atoms. In the fourth S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 trigonal bipyramids that share corners with four equivalent SGd4Ti square pyramids, corners with four equivalent SGd3Ti2 trigonal bipyramids, an edgeedge with one SGd4Ti square pyramid, and edges with three SGd3Ti2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on YbGdZn2 by Materials Project

YbGdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.13 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3AlVS7 by Materials Project

Gd3VAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 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 VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 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 VS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one VS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–S bond distances ranging from 2.79–2.93 Å. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent VS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of V–S bond distances ranging from 2.45–2.48 Å. 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 (2.21 Å) and three longer (2.25 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the third S2- site, S2- is bonded to three Gd3+ and two equivalent V2+ atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent SGd3V2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four SGd3V2 square pyramids, and faces with two SGd3V2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Gd by Materials Project

Rb3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Gd atoms to form RbRb8Gd4 cuboctahedra that share corners with twelve equivalent RbRb8Gd4 cuboctahedra, edges with eight equivalent GdRb12 cuboctahedra, edges with sixteen equivalent RbRb8Gd4 cuboctahedra, faces with four equivalent GdRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Gd4 cuboctahedra. All Rb–Rb bond lengths are 4.06 Å. All Rb–Gd bond lengths are 4.06 Å. Gd is bonded to twelve equivalent Rb atoms to form GdRb12 cuboctahedra that share corners with twelve equivalent GdRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Gd4 cuboctahedra, faces with six equivalent GdRb12 cuboctahedra, and faces with twelve equivalent RbRb8Gd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGdHg2 by Materials Project

GdNdHg2 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 Hg atoms. All Gd–Hg bond lengths are 3.30 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.30 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGdTl2 by Materials Project

GdLaTl2 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 Tl atoms. All Gd–Tl bond lengths are 3.40 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZrRu2 by Materials Project

GdZrRu2 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 Ru atoms. All Gd–Ru bond lengths are 2.90 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.90 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTmIr2 by Materials Project

TmGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tm–Ir bond lengths are 2.96 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZn2 by Materials Project

GdZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.10–3.27 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Zn atoms. There are three shorter (2.61 Å) and one longer (2.97 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y(FeO3)4 by Materials Project

Gd3Y(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.74 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.74 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.75 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are four shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdHoIr2 by Materials Project

HoGdIr2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one HoGdIr2 ribbon oriented in the (-1, 1, 1) direction. Ho is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Ho–Ir bond lengths are 2.10 Å. Gd is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Gd–Ir bond lengths are 2.09 Å. Ir is bonded in a linear geometry to one Ho and one Gd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdLuCu2 by Materials Project

LuGdCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 2.98 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGd3Al4O12 by Materials Project

Gd3SmAl4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3I by Materials Project

Gd3I is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a distorted square co-planar geometry to four equivalent I atoms. All Gd–I bond lengths are 3.51 Å. I is bonded to twelve equivalent Gd atoms to form a mixture of face and corner-sharing IGd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGdRh2 by Materials Project

GdEuRh2 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 Rh atoms. All Gd–Rh bond lengths are 3.03 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Eu–Rh bond lengths are 3.03 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBeO3 by Materials Project

BeGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.80 Å. Gd is bonded to twelve equivalent O atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Gd–O bond lengths are 2.55 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdYRu2 by Materials Project

GdYRu2 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 Ru atoms. All Gd–Ru bond lengths are 2.97 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Y–Ru bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.

36 MATERIALS SCIENCE↗