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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 Ho(GeRh)2 by Materials Project

Ho(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Ho–Rh bond lengths are 3.31 Å. All Ho–Ge bond lengths are 3.19 Å. Rh is bonded to four equivalent Ho and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing RhHo4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(GeRh)2 by Materials Project

Er(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Er–Rh bond lengths are 3.31 Å. All Er–Ge bond lengths are 3.18 Å. Rh is bonded to four equivalent Er and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing RhEr4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(GeRh)2 by Materials Project

Tm(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Tm–Rh bond lengths are 3.30 Å. All Tm–Ge bond lengths are 3.17 Å. Rh is bonded to four equivalent Tm and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhTm4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(GeRh)2 by Materials Project

Ho3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.02 Å) and two longer (3.05 Å) Ho–Rh bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.99–3.30 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Ho–Rh bond distances ranging from 2.90–3.13 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.34 Å. Rh is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Ho and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(GeRh)4 by Materials Project

Ce3Rh4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.17–3.44 Å. There are two shorter (3.15 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.18 Å. All Ce–Ge bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GeRh)2 by Materials Project

URh2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight Rh and eight Ge atoms. There are four shorter (3.19 Å) and four longer (3.35 Å) U–Rh bond lengths. There are four shorter (3.23 Å) and four longer (3.25 Å) U–Ge bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U and four equivalent Ge atoms to form distorted RhU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Rh4 tetrahedra, edges with two equivalent GeU4Rh4 tetrahedra, edges with four equivalent RhU4Ge4 tetrahedra, and faces with four equivalent RhU4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.49 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Rh atoms to form distorted GeU4Rh4 tetrahedra that share corners with twelve equivalent RhU4Ge4 tetrahedra, edges with two equivalent RhU4Ge4 tetrahedra, edges with four equivalent GeU4Rh4 tetrahedra, and faces with four equivalent GeU4Rh4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(GeRh)2 by Materials Project

Sm3Rh2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Sm–Rh bond distances ranging from 2.94–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.38 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Sm–Rh bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.03–3.35 Å. Rh is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Rh atoms. In the second Ge site, Ge is bonded to eight Sm and four equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing GeSm8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(GeRh)2 by Materials Project

Nd3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Nd–Rh bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.06–3.37 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Nd–Rh bond distances ranging from 2.94–3.23 Å. There are a spread of Nd–Ge bond distances ranging from 3.09–3.42 Å. Rh is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd and two equivalent Rh atoms. In the second Ge site, Ge is bonded to eight Nd and four equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing GeNd8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(GeRh)2 by Materials Project

Tb3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.08 Å) Tb–Rh bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.03–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tb–Rh bond distances ranging from 2.92–3.15 Å. There are a spread of Tb–Ge bond distances ranging from 3.01–3.37 Å. Rh is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tb and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GeRh)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(GeRh)2 by Materials Project

Lu3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Lu–Rh bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.93–3.27 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Lu–Rh bond distances ranging from 2.87–3.07 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.31 Å. Rh is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.52–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Lu and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(GeRh)2 by Materials Project

Tm3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Tm–Rh bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.96–3.28 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.87–3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.33 Å. Rh is bonded in a 9-coordinate geometry to six Tm and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tm and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(GeRh)2 by Materials Project

Dy3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.01–3.31 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Dy–Rh bond distances ranging from 2.91–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.36 Å. Rh is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Dy and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗