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DOE OSTI2020

Materials Data on GdInCu2 by Materials Project

Cu2GdIn 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 Cu and six equivalent In atoms. All Gd–Cu bond lengths are 2.89 Å. All Gd–In bond lengths are 3.34 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent In atoms. All Cu–In bond lengths are 2.89 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Gd and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBiPt by Materials Project

GdPtBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing GdBi6Pt4 tetrahedra. All Gd–Pt bond lengths are 2.94 Å. All Gd–Bi bond lengths are 3.40 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.94 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSi2Rh3 by Materials Project

GdRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Gd–Rh bond lengths are 3.33 Å. All Gd–Si bond lengths are 3.21 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Gd and four equivalent Si atoms. All Rh–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3InN by Materials Project

Gd3InN 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 In and two equivalent N atoms. All Gd–In bond lengths are 3.46 Å. Both Gd–N bond lengths are 2.45 Å. In is bonded to twelve equivalent Gd atoms to form InGd12 cuboctahedra that share corners with twelve equivalent InGd12 cuboctahedra, faces with six equivalent InGd12 cuboctahedra, and faces with eight equivalent NGd6 octahedra. N is bonded to six equivalent Gd atoms to form NGd6 octahedra that share corners with six equivalent NGd6 octahedra and faces with eight equivalent InGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2InGe2 by Materials Project

Gd2InGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Gd–In bond lengths are 3.48 Å. There are two shorter (3.01 Å) and four longer (3.13 Å) Gd–Ge bond lengths. In is bonded to eight equivalent Gd and four equivalent Ge atoms to form a mixture of corner and face-sharing InGd8Ge4 cuboctahedra. All In–Ge bond lengths are 2.97 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Gd, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Y3O12 by Materials Project

Gd5Y3O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.31–2.38 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.37 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.30–2.39 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five GdO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are five shorter (2.31 Å) and one longer (2.32 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids. In the sixth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErO3 by Materials Project

ErGdO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three ErO6 octahedra, corners with three GdO6 octahedra, an edgeedge with one ErO6 octahedra, and edges with five GdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five GdO6 octahedra, edges with three ErO6 octahedra, and edges with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are four shorter (2.25 Å) and two longer (2.35 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ErO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Er–O bond distances ranging from 2.25–2.33 Å. In the fifth Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with three ErO6 octahedra, corners with three GdO6 octahedra, edges with three ErO6 octahedra, and edges with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Er–O bond distances ranging from 2.23–2.35 Å. There are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two GdO6 octahedra, corners with four ErO6 octahedra, edges with two GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Gd–O bond distances ranging from 2.32–2.34 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with three ErO6 octahedra, corners with three GdO6 octahedra, edges with three ErO6 octahedra, and edges with three GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Gd–O bond distances ranging from 2.27–2.39 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are four shorter (2.29 Å) and two longer (2.40 Å) Gd–O bond lengths. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ErO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with two GdO6 octahedra, corners with four ErO6 octahedra, edges with two GdO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Gd–O bond distances ranging from 2.32–2.34 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd3Er trigonal pyramids. In the second O2- site, O2- is bonded to three Er3+ and one Gd3+ atom to form distorted OGdEr3 trigonal pyramids that share a cornercorner with one OGd3Er tetrahedra, corners with eleven OGd3Er trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids. In the third O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with two equivalent OGd3Er tetrahedra, corners with ten OGd2Er2 trigonal pyramids, and edges with four OGd3Er trigonal pyramids. In the fourth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Er2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Er3+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd3Er tetrahedra. In the sixth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Er2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Er3+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd3Er trigonal pyramids. In the eighth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with twelve OGd3Er trigonal pyramids, edges with two equivalent OGd3Er tetrahedra, and edges with two OGd2Er2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Er3+ and one Gd3+ atom to form distorted OGdEr3 trigonal pyramids that share a cornercorner with one OGd3Er tetrahedra, corners with eleven OGd3Er trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with two equivalent OGd3Er tetrahedra, corners with ten OGd2Er2 trigonal pyramids, and edges with four OGd3Er trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Er3+ and two Gd3+ atoms to form distorted OGd2Er2 trigonal pyramids that share corners with two equivalent OGd3Er tetrahedra, corners with ten OGd2Er2 trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Er3+ and one Gd3+ atom to form distorted OGdEr3 trigonal pyramids that share a cornercorner with one OGd3Er tetrahedra, corners with eleven OGd3Er trigonal pyramids, and edges with four OGd2Er2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd2Ir by Materials Project

LiGd2Ir is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. There are four shorter (3.03 Å) and four longer (3.04 Å) Li–Gd bond lengths. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.03–3.05 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MgIn by Materials Project

MgGd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Mg–Gd bond lengths are 3.28 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Gd–In bond lengths are 3.28 Å. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MgTl by Materials Project

MgGd2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Mg–Gd bond lengths are 3.31 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Gd–Tl bond lengths are 3.31 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2IrRh by Materials Project

Gd2IrRh 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 Ir and four equivalent Rh atoms. All Gd–Ir bond lengths are 2.99 Å. All Gd–Rh bond lengths are 2.99 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2GdIn by Materials Project

Li2GdIn 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 four equivalent Gd and four equivalent In atoms. All Li–Gd bond lengths are 2.98 Å. All Li–In bond lengths are 2.98 Å. Gd is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent In atoms. All Gd–In bond lengths are 3.44 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2IrPd by Materials Project

Gd2IrPd 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 Ir and four equivalent Pd atoms. All Gd–Ir bond lengths are 3.03 Å. All Gd–Pd bond lengths are 3.03 Å. Ir 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 GdCdPd2 by Materials Project

GdPd2Cd crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one GdPd2Cd sheet oriented in the (0, -1, 1) direction. Gd is bonded in a distorted square co-planar geometry to two equivalent Pd and two equivalent Cd atoms. Both Gd–Pd bond lengths are 2.09 Å. Both Gd–Cd bond lengths are 2.43 Å. Pd is bonded in a distorted linear geometry to one Gd and one Cd atom. The Pd–Cd bond length is 2.09 Å. Cd is bonded in a square co-planar geometry to two equivalent Gd and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2PdRu by Materials Project

Gd2RuPd 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 Ru and four equivalent Pd atoms. All Gd–Ru bond lengths are 3.02 Å. All Gd–Pd bond lengths are 3.02 Å. Ru 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 LiGd2Ru by Materials Project

LiGd2Ru 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 3.03 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ru atoms. All Gd–Ru bond lengths are 3.03 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSnRh2 by Materials Project

GdRh2Sn 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 and six equivalent Sn atoms. All Gd–Rh bond lengths are 2.91 Å. All Gd–Sn bond lengths are 3.36 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.91 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Gd and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ZnRu by Materials Project

Gd2RuZn 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 Ru and four equivalent Zn atoms. All Gd–Ru bond lengths are 3.04 Å. All Gd–Zn bond lengths are 3.04 Å. Ru 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↗