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DOE OSTI2020

Materials Data on Gd3InS6 by Materials Project

Gd3InS6 crystallizes in the orthorhombic P2_12_12 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 S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–2.95 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 2.80–3.08 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.94 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.65 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.21 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with four equivalent SGd3In2 trigonal bipyramids, corners with three equivalent SGd3In trigonal pyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In trigonal pyramids, edges with two equivalent SGd4In square pyramids, and edges with four equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Gd3+ and one In3+ atom to form distorted SGd3In trigonal pyramids that share corners with two equivalent SGd4In square pyramids, corners with three equivalent SGd3In2 trigonal bipyramids, and corners with three equivalent SGd3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdTl2 by Materials Project

NaGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.34 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGdIn2 by Materials Project

GdSmIn2 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 In atoms. All Gd–In bond lengths are 3.31 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PmGdHg2 by Materials Project

GdPmHg2 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 3.29 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.29 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdYHg2 by Materials Project

GdYHg2 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 3.24 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdLuRu2 by Materials Project

LuGdRu2 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 Ru atoms. All Lu–Ru bond lengths are 2.93 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Gd–Ru bond lengths are 2.93 Å. Ru 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 Gd2AlNi2 by Materials Project

AlGd2Ni2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.89–3.00 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.52 Å. There are one shorter (2.55 Å) and one longer (2.56 Å) Ni–Al bond lengths. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGdIr2 by Materials Project

GdNdIr2 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 Ir atoms. All Gd–Ir bond lengths are 3.04 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.04 Å. Ir 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 LiGdTl2 by Materials Project

LiGdTl2 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 Tl atoms. All Li–Tl bond lengths are 3.19 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Gd by Materials Project

Li3Gd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Gd atoms. There are two shorter (2.88 Å) and four longer (3.02 Å) Li–Li bond lengths. There are two shorter (3.22 Å) and two longer (3.24 Å) Li–Gd bond lengths. Gd is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing GdLi12 cuboctahedra.

36 MATERIALS SCIENCE↗
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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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗