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DOE OSTI2020

Materials Data on Ce(AsRh)2 by Materials Project

Ce(RhAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Rh and eight As atoms. There are four shorter (3.30 Å) and four longer (3.32 Å) Ce–Rh bond lengths. There are four shorter (3.25 Å) and four longer (3.29 Å) Ce–As bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent As atoms. All Rh–As bond lengths are 2.56 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five As atoms. There are one shorter (2.42 Å) and four longer (2.47 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.

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DOE OSTI2020

Materials Data on Tb2Ge5Rh3 by Materials Project

Tb2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.01–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.71 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.52 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Rh, and two Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Rh and four Ge atoms. Both Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Rh, and four Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on IrRh3 by Materials Project

IrRh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Rh atoms to form IrRh12 cuboctahedra that share corners with four equivalent IrRh12 cuboctahedra, corners with eight equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen equivalent RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen RhIr4Rh8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.73 Å) Ir–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ir and eight Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with twelve equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen RhIr4Rh8 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.73 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to four equivalent Ir and eight equivalent Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with four equivalent RhIr4Rh8 cuboctahedra, corners with eight equivalent IrRh12 cuboctahedra, edges with twenty-four RhIr4Rh8 cuboctahedra, faces with six equivalent IrRh12 cuboctahedra, and faces with twelve RhIr4Rh8 cuboctahedra.

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DOE OSTI2020

Materials Data on Sm(Ge2Rh3)2 by Materials Project

Sm(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing SmGe6Rh6 cuboctahedra. All Sm–Rh bond lengths are 3.17 Å. All Sm–Ge bond lengths are 3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sm and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.56 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 nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sm and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga8Rh3 by Materials Project

Lu3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Lu–Rh bond lengths. There are four shorter (3.03 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

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Materials Data on ThSiRh by Materials Project

ThRhSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six equivalent Rh and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Rh6 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.21 Å) Th–Rh bond lengths. There are four shorter (3.16 Å) and two longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.13 Å) and four longer (3.21 Å) Rh–Th bond lengths. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Rh atoms.

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Materials Data on BaSi9Rh2 by Materials Project

BaRh2Si9 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.73 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.73 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.70 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three equivalent Ba, one Rh, and two Si atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to three equivalent Ba, one Rh, and two Si atoms. There are one shorter (2.41 Å) and one longer (2.78 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 2-coordinate geometry to three Rh and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.87 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to one Ba, three Rh, and two Si atoms. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four equivalent Ba and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Ga3Rh)3 by Materials Project

Tb2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.03–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.64 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Rh, and six Ga atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tb, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tb, three Rh, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

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DOE OSTI2020

Materials Data on Er2(Ga3Rh)3 by Materials Project

Er2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.01–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Rh, and five Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2(Al3Rh)3 by Materials Project

Tm2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2B6Rh by Materials Project

Er2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Er–Rh bond distances ranging from 3.06–3.17 Å. There are a spread of Er–B bond distances ranging from 2.72–2.80 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Er–Rh bond lengths. There are a spread of Er–B bond distances ranging from 2.60–2.62 Å. Rh is bonded in a 12-coordinate geometry to five Er and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Er and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.14 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms.

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Materials Data on Er2(B2Rh3)3 by Materials Project

Er2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Er–Rh bond lengths are 3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four B atoms. There are two shorter (2.14 Å) and two longer (2.17 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

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DOE OSTI2020

Materials Data on Zr6Al16Rh7 by Materials Project

Zr6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Al atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.87 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Al atoms to form distorted RhZr4Al8 cuboctahedra that share corners with four equivalent RhZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Rh4 tetrahedra, edges with four equivalent AlZr3Rh4 tetrahedra, and faces with eight equivalent RhZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Rh atoms. In the second Al site, Al is bonded to three equivalent Zr and four Rh atoms to form distorted AlZr3Rh4 tetrahedra that share corners with six equivalent RhZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Rh4 tetrahedra, edges with three equivalent RhZr4Al8 cuboctahedra, edges with three equivalent AlZr3Rh4 tetrahedra, and faces with three equivalent AlZr3Rh4 tetrahedra.

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Materials Data on AsPRh4 by Materials Project

Rh4AsP is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to one As and three equivalent P atoms to form a mixture of distorted corner and edge-sharing RhAsP3 tetrahedra. The Rh–As bond length is 2.52 Å. All Rh–P bond lengths are 2.43 Å. In the second Rh site, Rh is bonded to three equivalent As and one P atom to form a mixture of distorted corner and edge-sharing RhAs3P tetrahedra. All Rh–As bond lengths are 2.47 Å. The Rh–P bond length is 2.39 Å. As is bonded in a body-centered cubic geometry to eight Rh atoms. P is bonded in a body-centered cubic geometry to eight Rh atoms.

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Materials Data on Gd(Ge2Rh3)2 by Materials Project

Gd(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing GdGe6Rh6 cuboctahedra. All Gd–Rh bond lengths are 3.16 Å. All Gd–Ge bond lengths are 3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Gd and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.56 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 nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Gd and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2(Ga3Rh)3 by Materials Project

Lu2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.79 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Lu, three Rh, and three Ga atoms. There are one shorter (2.73 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Lu, three Rh, and five Ga atoms. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ga3Rh)3 by Materials Project

Dy2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.02–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.64 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(PRh)2 by Materials Project

Pr(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.21 Å) and four longer (3.25 Å) Pr–Rh bond lengths. There are four shorter (3.14 Å) and four longer (3.18 Å) Pr–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent P atoms. All Rh–P bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Pr and five P atoms. There are four shorter (2.36 Å) and one longer (2.41 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms.

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