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DOE OSTI2020

Materials Data on La5B4Rh15 by Materials Project

La5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of La–Rh bond distances ranging from 2.95–3.05 Å. In the second La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are four shorter (3.01 Å) and eight longer (3.03 Å) La–Rh bond lengths. In the third La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) La–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent La and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent La and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.14 Å) and one longer (2.18 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.13 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the fifth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5B4Rh15 by Materials Project

U5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of U–Rh bond distances ranging from 2.85–3.02 Å. In the second U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of U–Rh bond distances ranging from 2.96–3.00 Å. In the third U site, U is bonded to twelve Rh atoms to form URh12 cuboctahedra that share corners with twelve URh12 cuboctahedra, faces with six URh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All U–Rh bond lengths are 2.98 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Rh–B bond length is 2.00 Å. In the second Rh site, Rh is bonded to four equivalent U and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.11 Å) and one longer (2.22 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.15 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fifth Rh site, Rh is bonded to four U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Rh–B bond lengths are 2.11 Å. In the sixth Rh site, Rh is bonded to four U and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight URh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight URh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2RuRh4 by Materials Project

Ti2RuFeRh4B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.87 Å. There are a spread of Ti–Rh bond distances ranging from 2.74–2.96 Å. There are a spread of Ti–B bond distances ranging from 2.54–2.84 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.71 Å. There are a spread of Ti–Rh bond distances ranging from 2.76–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.51–2.83 Å. Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Rh atoms. All Fe–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.17 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.18 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5B4Rh15 by Materials Project

Y5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.90–2.99 Å. In the second Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.96–2.98 Å. In the third Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.96 Å) and four longer (2.98 Å) Y–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Y and one B atom. The Rh–B bond length is 2.05 Å. In the second Rh site, Rh is bonded to four equivalent Y and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.10 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.12 Å. In the sixth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4P9Rh8 by Materials Project

La4Rh8P9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nine Rh and eight P atoms. There are a spread of La–Rh bond distances ranging from 3.19–3.39 Å. There are a spread of La–P bond distances ranging from 3.14–3.17 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Rh and eight P atoms. There are a spread of La–Rh bond distances ranging from 3.14–3.36 Å. There are a spread of La–P bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a 10-coordinate geometry to nine Rh and twelve P atoms. There are a spread of La–Rh bond distances ranging from 3.22–3.75 Å. There are a spread of La–P bond distances ranging from 3.22–3.80 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.32 Å) and two longer (2.40 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to five La and five P atoms. There are four shorter (2.40 Å) and one longer (2.57 Å) Rh–P bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to three La and six P atoms. There are four shorter (2.43 Å) and two longer (2.52 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to five La and five P atoms. There are three shorter (2.43 Å) and two longer (2.45 Å) Rh–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four La and five Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to four La and five Rh atoms. In the third P site, P is bonded in a 8-coordinate geometry to four La and four Rh atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to four La, three Rh, and one P atom. The P–P bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Rh7 by Materials Project

Nd23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.87 Å) and two longer (3.62 Å) Nd–Rh bond lengths. The Nd–Cd bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.47 Å) and one longer (3.62 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.40 Å. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Rh bond lengths. Both Nd–Cd bond lengths are 3.66 Å. In the fourth Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Rh bond lengths. There are two shorter (3.53 Å) and one longer (3.58 Å) Nd–Cd bond lengths. In the sixth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Nd–Rh bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.66 Å) Nd–Cd bond lengths. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Nd–Rh bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.92 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Nd–Rh bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.53 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Mg4Rh7 by Materials Project

Mg4Nd23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.70 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.71 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.53 Å) and one longer (3.65 Å) Nd–Rh bond lengths. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Nd–Rh bond lengths are 2.90 Å. In the third Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.88 Å) and two longer (3.61 Å) Nd–Rh bond lengths. In the fourth Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Nd–Rh bond lengths are 2.91 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Nd–Rh bond lengths are 3.64 Å. In the seventh Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.03 Å) Nd–Rh bond lengths. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) Nd–Rh bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.94 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Mg4Rh7 by Materials Project

Mg4La23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.20 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.49–3.77 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.52–3.75 Å. There are nine inequivalent La sites. In the first La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) La–Rh bond lengths. In the second La site, La is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.92 Å) and two longer (3.72 Å) La–Rh bond lengths. In the third La site, La is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 3.69 Å. In the fourth La site, La is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.51 Å) and one longer (3.69 Å) La–Rh bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.10 Å) La–Rh bond lengths. In the sixth La site, La is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.94 Å) and one longer (2.98 Å) La–Rh bond lengths. In the seventh La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 2.93 Å. In the eighth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.01 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All La–Rh bond lengths are 2.94 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Rh2Se3 by Materials Project

Rh2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.45 Å. All Rh–Se bond lengths are 2.52 Å. In the second Rh site, Rh is bonded to three equivalent Ge and three equivalent Se atoms to form RhGe3Se3 octahedra that share corners with six equivalent RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Rh–Ge bond lengths are 2.44 Å. All Rh–Se bond lengths are 2.52 Å. In the third Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.41 Å) and two longer (2.43 Å) Rh–Ge bond lengths. There are a spread of Rh–Se bond distances ranging from 2.53–2.55 Å. In the fourth Rh site, Rh is bonded to three Ge and three Se atoms to form RhGe3Se3 octahedra that share corners with six RhGe3Se3 octahedra, corners with six GeRh2Se2 tetrahedra, and corners with six SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Rh–Ge bond distances ranging from 2.42–2.44 Å. There are a spread of Rh–Se bond distances ranging from 2.53–2.56 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.57 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the third Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.72 Å) Ge–Se bond lengths. In the fourth Ge site, Ge is bonded to two Rh and two Se atoms to form distorted GeRh2Se2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four GeRh2Se2 tetrahedra, corners with six SeGe2Rh2 tetrahedra, and an edgeedge with one GeRh2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.57 Å) and one longer (2.71 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the second Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the third Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. In the fourth Se site, Se is bonded to two Rh and two Ge atoms to form SeGe2Rh2 tetrahedra that share corners with four RhGe3Se3 octahedra, corners with four SeGe2Rh2 tetrahedra, corners with six GeRh2Se2 tetrahedra, and an edgeedge with one SeGe2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb23Cd4Rh7 by Materials Project

Tb23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Tb–Rh bond lengths are 2.82 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) Tb–Cd bond lengths. In the second Tb site, Tb is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.87 Å) and one longer (2.94 Å) Tb–Rh bond lengths. In the third Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.79 Å) and one longer (2.82 Å) Tb–Rh bond lengths. Both Tb–Cd bond lengths are 3.56 Å. In the fourth Tb site, Tb is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Tb–Rh bond lengths. There are two shorter (3.45 Å) and one longer (3.49 Å) Tb–Cd bond lengths. In the fifth Tb site, Tb is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Tb–Rh bond lengths are 3.54 Å. The Tb–Cd bond length is 3.28 Å. In the sixth Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Tb–Rh bond lengths are 2.84 Å. In the seventh Tb site, Tb is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.80 Å) and two longer (3.49 Å) Tb–Rh bond lengths. The Tb–Cd bond length is 3.30 Å. In the eighth Tb site, Tb is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.53 Å) Tb–Rh bond lengths. Both Tb–Cd bond lengths are 3.32 Å. In the ninth Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Tb–Rh bond lengths are 2.83 Å. All Tb–Cd bond lengths are 3.45 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Tb atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Tb atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Tb atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Tb and three equivalent Cd atoms to form distorted face-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded to nine Tb and three Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Mg4Rh7 by Materials Project

Mg4Pr23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.47–3.71 Å. In the second Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Pr bond distances ranging from 3.46–3.74 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.04 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Rh bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Pr–Rh bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 3.66 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Pr–Rh bond lengths are 2.95 Å. In the seventh Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.89 Å) and two longer (3.63 Å) Pr–Rh bond lengths. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) Pr–Rh bond lengths. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Pr–Rh bond lengths are 2.90 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Mg4Rh7 by Materials Project

Mg4Sm23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.65 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.67 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.86 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (2.99 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Sm–Rh bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. All Sm–Rh bond lengths are 2.87 Å. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.90 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.47 Å) and one longer (3.60 Å) Sm–Rh bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Sm–Rh bond lengths are 2.86 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Rh7 by Materials Project

La23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.70 Å) and one longer (3.76 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.08 Å) La–Rh bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.70 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.62 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.98 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.91 Å) and two longer (3.66 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.46 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.93 Å. All La–Cd bond lengths are 3.65 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Rh7 by Materials Project

Sm23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Sm–Rh bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (3.00 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.83 Å) and one longer (2.86 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Rh bond lengths. There are two shorter (3.49 Å) and one longer (3.52 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Sm–Rh bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. The Sm–Cd bond length is 3.35 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.45 Å) and one longer (3.57 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.36 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Sm–Rh bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.48 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Rh7 by Materials Project

Pr23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Pr–Rh bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.70 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.96 Å) and one longer (3.05 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.91 Å) Pr–Rh bond lengths. Both Pr–Cd bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Pr–Rh bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Pr–Rh bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Pr–Rh bond lengths are 2.94 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.63 Å) Pr–Rh bond lengths. The Pr–Cd bond length is 3.41 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.50 Å) and one longer (3.62 Å) Pr–Rh bond lengths. Both Pr–Cd bond lengths are 3.43 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Pr–Rh bond lengths are 2.92 Å. All Pr–Cd bond lengths are 3.57 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form distorted face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(GeRh2)2 by Materials Project

Tm(Rh2Ge)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to eleven Rh and two equivalent Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.79–3.21 Å. Both Tm–Ge bond lengths are 3.04 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.64 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Tm, three equivalent Rh, and three Ge atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Rh–Rh bond lengths. There are one shorter (2.49 Å) and two longer (2.55 Å) Rh–Ge bond lengths. In the third Rh site, Rh is bonded in a 1-coordinate geometry to two equivalent Tm, three equivalent Rh, and four Ge atoms. There are two shorter (2.86 Å) and one longer (2.92 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.40–2.66 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Tm, six Rh, and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16Rh9 by Materials Project

Rh9Te16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Rh+3.56+ sites. In the first Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Rh–Te bond distances ranging from 2.65–2.72 Å. In the second Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.66–2.69 Å. In the third Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.65–2.71 Å. In the fourth Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and face-sharing RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.74 Å. In the fifth Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.72–2.77 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd8Rh5C12 by Materials Project

Gd8Rh5C12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.45–2.83 Å. In the second Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.46–2.82 Å. In the third Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.97 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.38–2.97 Å. In the fifth Gd3+ site, Gd3+ is bonded to six C+3.33- atoms to form GdC6 octahedra that share corners with four CGd4RhC octahedra and faces with two equivalent GdC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Gd–C bond distances ranging from 2.61–2.71 Å. In the sixth Gd3+ site, Gd3+ is bonded to six C+3.33- atoms to form GdC6 octahedra that share corners with four CGd4RhC octahedra and faces with two equivalent GdC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Gd–C bond distances ranging from 2.62–2.70 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.68–2.99 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are a spread of Gd–C bond distances ranging from 2.69–2.99 Å. There are five inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 2.02 Å. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 2.02 Å. In the fourth Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.12 Å) and one longer (2.29 Å) Rh–C bond lengths. In the fifth Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.12 Å) and one longer (2.30 Å) Rh–C bond lengths. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to four Gd3+, one Rh+3.20+, and one C+3.33- atom to form distorted CGd4RhC octahedra that share a cornercorner with one CGd4RhC octahedra, corners with two equivalent GdC6 octahedra, and edges with two equivalent CGd4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the second C+3.33- site, C+3.33- is bonded to four Gd3+, one Rh+3.20+, and one C+3.33- atom to form CGd4RhC octahedra that share a cornercorner with one CGd4RhC octahedra, corners with two equivalent GdC6 octahedra, and edges with two equivalent CGd4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Gd3+, one Rh+3.20+, and one C+3.33- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Gd3+, one Rh+3.20+, and one C+3.33- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Gd3+, two Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.34 Å. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Gd3+, two Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.34 Å. In the seventh C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CGd5C octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the eighth C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CGd5C octahedra. The corner-sharing octahedra tilt angles range from 7–15°. In the ninth C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Gd3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the tenth C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Gd3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the eleventh C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form CGd5C octahedra that share corners with two equivalent GdC6 octahedra, corners with four equivalent CGd5C octahedra, and edges with eight CGd5C octahedra. The corner-sharing octahedra tilt angles range from 8–44°. In the twelfth C+3.33- site, C+3.33- is bonded to five Gd3+ and one C+3.33- atom to form CGd5C octahedra that share corners with two equivalent GdC6 octahedra, corners with four equivalent CGd5C octahedra, and edges with eight CGd5C octahedra. The corner-sharing octahedra tilt angles range from 7–44°.

36 MATERIALS SCIENCE↗