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DOE OSTI2020

Materials Data on Yb(ClO4)3 by Materials Project

Yb(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted water-like geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GeRh)2 by Materials Project

Yb(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Yb–Rh bond lengths are 3.33 Å. All Yb–Ge bond lengths are 3.22 Å. Rh is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhYb4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(CoGe)2 by Materials Project

Yb(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Yb–Co bond lengths are 3.24 Å. All Yb–Ge bond lengths are 3.09 Å. Co is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing CoYb4Ge4 tetrahedra. All Co–Ge bond lengths are 2.33 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Fe2Ge)2 by Materials Project

Yb(Fe2Ge)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Ge atoms. There are four shorter (3.12 Å) and eight longer (3.30 Å) Yb–Fe bond lengths. There are two shorter (2.91 Å) and four longer (2.92 Å) Yb–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Ge atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Mg4Al3)4 by Materials Project

Yb(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Yb, and six equivalent Al atoms. The Mg–Yb bond length is 3.26 Å. All Mg–Al bond lengths are 3.17 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Yb–Al bond lengths are 3.24 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Yb, and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.79 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ZnGe)2 by Materials Project

Yb(ZnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ge atoms. All Yb–Zn bond lengths are 3.45 Å. All Yb–Ge bond lengths are 3.23 Å. Zn is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of edge, face, and corner-sharing ZnYb4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.58 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(P2Rh3)2 by Materials Project

Yb(Rh3P2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent P atoms to form distorted face-sharing YbP6Rh6 cuboctahedra. All Yb–Rh bond lengths are 3.04 Å. All Yb–P bond lengths are 2.94 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are three shorter (2.44 Å) and two longer (2.60 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.48 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ZnSi)2 by Materials Project

Yb(ZnSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Si atoms. All Yb–Zn bond lengths are 3.29 Å. All Yb–Si bond lengths are 3.20 Å. Zn is bonded to four equivalent Yb and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing ZnYb4Si4 tetrahedra. All Zn–Si bond lengths are 2.51 Å. Si is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ZnGa)2 by Materials Project

Yb(ZnGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ga atoms. All Yb–Zn bond lengths are 3.44 Å. All Yb–Ga bond lengths are 3.21 Å. Zn is bonded to four equivalent Yb and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing ZnYb4Ga4 tetrahedra. All Zn–Ga bond lengths are 2.57 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al2Cu)4 by Materials Project

YbCu4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Yb–Cu bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.21 Å) Yb–Al bond lengths. Cu is bonded to two equivalent Yb, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing CuYb2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.57 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Manipulating Cu vacancy in Yb triangular lattice Materials: Investigating the quantum disordered compound CuYbSe 2 and spin glass Cu 2.73 ⁢YbP 2

Yb-based triangular lattice materials have attracted significant attention due to their potential for hosting exotic magnetic quantum states. In this paper, we report the structural, magnetic, and thermodynamic properties of two Yb triangular lattice compounds with vacancy disorder at nonmagnetic Cu sites: CuYbSe 2 and Cu 2.73 ⁢YbP 2 . Single-crystal x-ray diffraction determines notable Cu-site vacancies in both materials. Unlike a single Cu site with 0.5 occupancy in CuYbSe 2 , Cu 2.73 ⁢YbP 2 only presents 27% vacancies on one of three Cu sites. Magnetic susceptibility measurements indicate dominant antiferromagnetic interactions between Yb 3+ ions. The effective magnetic moment is consistent with an effective spin-1/2 state of Yb 3+ . CuYbSe 2 exhibits strong magnetic anisotropy between in-plane and out-of-plane directions with the estimated exchange interactions 𝐽 𝑎 /𝑘 B = 6.48 K and 𝐽 𝑐 /𝑘 B = 2.55 K. No magnetic ordering is observed down to 0.4 K, supporting its quantum disordered ground state and candidacy as a quantum spin liquid. In contrast, Cu 2.73 ⁢YbP 2 shows clear evidence of spin freezing at 4.5 K in both magnetization and heat capacity data, indicating a spin glass state. The field-induced magnetic orders are found in CuYbSe 2 . These results highlight the critical role of structural vacancies in perturbing Yb-based triangular lattices. In conclusion, we demonstrate that while the intrinsic Yb triangular lattices are comparable, the presence of Cu vacancies can fundamentally alter the magnetic ground state—tuning the system between quantum disordered and spin glass behavior.

Frustrated magnetism↗
DOE OSTI2020

Materials Data on Yb(CuGe)2 by Materials Project

YbCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Yb–Cu bond lengths are 3.27 Å. All Yb–Ge bond lengths are 3.15 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(FeGe)2 by Materials Project

YbFe2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All Yb–Fe bond lengths are 3.31 Å. All Yb–Ge bond lengths are 3.05 Å. Fe is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of edge, face, and corner-sharing FeYb4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.38 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GePd)2 by Materials Project

YbPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Yb–Pd bond lengths are 3.33 Å. All Yb–Ge bond lengths are 3.31 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.52 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ClO4)3 by Materials Project

Yb(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.44 Å) and three longer (2.51 Å) Yb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(AlGa)2 by Materials Project

YbAl2Ga2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Yb–Ga bond lengths are 3.25 Å. All Yb–Al bond lengths are 3.46 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Yb, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.46 Å. All Ga–Al bond lengths are 2.60 Å. Al is bonded to four equivalent Yb and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing AlYb4Ga4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NiGe)2 by Materials Project

YbNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Yb–Ni bond lengths are 3.20 Å. All Yb–Ge bond lengths are 3.13 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(TiAl10)2 by Materials Project

Yb(TiAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.18 Å) and twelve longer (3.23 Å) Yb–Al bond lengths. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlYbTiAl10 cuboctahedra, and faces with six equivalent AlYbTiAl10 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Yb, one Ti, and ten Al atoms to form distorted AlYbTiAl10 cuboctahedra that share corners with fifteen equivalent AlYbTiAl10 cuboctahedra, edges with two equivalent AlYbTiAl10 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlYbTiAl10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Yb and twelve equivalent Al atoms.

36 MATERIALS SCIENCE↗