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DOE OSTI2020

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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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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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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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↗
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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.

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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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Materials Data on Nd2P7Rh12 by Materials Project

Nd2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nd is bonded to twelve Rh and six equivalent P atoms to form distorted NdP6Rh12 cuboctahedra that share corners with three equivalent PRh6 octahedra, corners with twelve equivalent RhNdP4 tetrahedra, edges with six equivalent NdP6Rh12 cuboctahedra, edges with three equivalent RhNdP4 tetrahedra, and faces with two equivalent NdP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nd–Rh bond distances ranging from 3.09–3.44 Å. There are three shorter (3.06 Å) and three longer (3.07 Å) Nd–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.37–2.58 Å. In the second Rh site, Rh is bonded to one Nd and four P atoms to form distorted RhNdP4 tetrahedra that share corners with four equivalent NdP6Rh12 cuboctahedra, corners with nine equivalent RhNdP4 tetrahedra, an edgeedge with one NdP6Rh12 cuboctahedra, and edges with two equivalent RhNdP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Rh atoms to form distorted PRh6 octahedra that share corners with six equivalent NdP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2B6Rh by Materials Project

Ho2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Ho–Rh bond distances ranging from 3.07–3.18 Å. There are a spread of Ho–B bond distances ranging from 2.73–2.81 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Ho–Rh bond lengths. There are a spread of Ho–B bond distances ranging from 2.61–2.63 Å. Rh is bonded in a 12-coordinate geometry to five Ho and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ho and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.16 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ho, 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 Ho, two equivalent Rh, and three B atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Ho, two equivalent Rh, and three B atoms. The B–B bond length is 1.84 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Ho, 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 Ho, two equivalent Rh, and three B atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2P7Rh12 by Materials Project

Dy2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Dy is bonded to six equivalent Rh and six equivalent P atoms to form distorted DyP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent DyP6Rh6 cuboctahedra. All Dy–Rh bond lengths are 3.05 Å. There are three shorter (3.02 Å) and three longer (3.03 Å) Dy–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.60 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent DyP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one DyP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted octahedral geometry to six equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2(PRh)3 by Materials Project

Ce2(RhP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2(RhP)3 ribbon oriented in the (0, 0, 1) direction. Ce is bonded in a linear geometry to one Rh and one P atom. The Ce–Rh bond length is 2.13 Å. The Ce–P bond length is 2.52 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one Ce and one P atom. The Rh–P bond length is 2.29 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent P atoms. Both Rh–P bond lengths are 2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one Ce and one Rh atom. In the second P site, P is bonded in a linear geometry to two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(B2Rh3)3 by Materials Project

Y2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Y–Rh bond lengths are 3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Y and four B atoms. There are two shorter (2.15 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 2.17 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge5Rh3 by Materials Project

Sm2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.03–3.32 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 2.52–2.73 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 2.42–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, 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 two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, three Rh, and two equivalent Ge atoms.

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DOE OSTI2020

Materials Data on Ho(Ge2Rh3)2 by Materials Project

Ho(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing HoGe6Rh6 cuboctahedra. All Ho–Rh bond lengths are 3.14 Å. All Ho–Ge bond lengths are 3.12 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 (2.51 Å) and four longer (2.56 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ho and four Ge atoms. There are two shorter (2.47 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 8-coordinate geometry to two equivalent Ho and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga16Rh7 by Materials Project

Zr6Rh7Ga16 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 Ga atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.81 Å) and four longer (3.12 Å) Zr–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing RhZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y2P7Rh12 by Materials Project

Y2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Y is bonded to six equivalent Rh and six equivalent P atoms to form distorted YP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent YP6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.05 Å. There are three shorter (3.02 Å) and three longer (3.04 Å) Y–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.59 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent YP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one YP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.34–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted octahedral geometry to six equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AsRh)2 by Materials Project

La(RhAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight Rh and eight As atoms. There are four shorter (3.32 Å) and four longer (3.36 Å) La–Rh bond lengths. There are four shorter (3.28 Å) and four longer (3.29 Å) La–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 La and four equivalent As atoms. All Rh–As bond lengths are 2.57 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent La and five As atoms. There are one shorter (2.46 Å) and four longer (2.48 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 La and four equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent La and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Ge2Rh3)2 by Materials Project

La(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing LaGe6Rh6 cuboctahedra. All La–Rh bond lengths are 3.20 Å. All La–Ge bond lengths are 3.18 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 (2.51 Å) and four longer (2.58 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent La and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.57 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 10-coordinate geometry to two equivalent La and six Rh atoms.

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