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DOE OSTI2020

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.

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DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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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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↗
DOE OSTI2020

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↗
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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Sn2Rh)2 by Materials Project

Sm(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.18–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.89 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.82 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Sm and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three equivalent Rh atoms. In the fourth Sn site, Sn is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing SnRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(B2Rh3)3 by Materials Project

Ho2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Ho, twelve Rh, and six equivalent B atoms. The Ho–Ho bond length is 3.50 Å. There are six shorter (3.01 Å) and six longer (3.30 Å) Ho–Rh bond lengths. All Ho–B bond lengths are 3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four B atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ho and 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 three equivalent Ho and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2B6Rh by Materials Project

Yb2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Yb–Rh bond distances ranging from 3.05–3.16 Å. There are a spread of Yb–B bond distances ranging from 2.75–2.87 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Yb–Rh bond lengths. There are a spread of Yb–B bond distances ranging from 2.57–2.61 Å. Rh is bonded in a 12-coordinate geometry to five Yb and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Yb and three B atoms. There is one shorter (1.81 Å) and two longer (1.86 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Yb, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms. The B–B bond length is 1.86 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms. The B–B bond length is 1.79 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Yb, two equivalent Rh, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(B2Rh3)3 by Materials Project

Yb2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to one Yb, twelve Rh, and six equivalent B atoms. The Yb–Yb bond length is 3.47 Å. There are six shorter (3.03 Å) and six longer (3.31 Å) Yb–Rh bond lengths. All Yb–B bond lengths are 3.26 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Yb and four B atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Yb and 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 three equivalent Yb and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SnRh)2 by Materials Project

Ce(RhSn)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 Sn atoms. There are four shorter (3.45 Å) and four longer (3.48 Å) Ce–Rh bond lengths. There are four shorter (3.44 Å) and four longer (3.53 Å) Ce–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.64 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.57 Å) and four longer (2.67 Å) Rh–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ce and four equivalent Rh atoms to form a mixture of distorted face and edge-sharing SnCe4Rh4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Ge5Rh3 by Materials Project

Tm2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.00–3.32 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 2.50–2.70 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 2.39–2.52 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tm, three Rh, and two Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. 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 2.95 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tm, three Rh, and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(PRh)3 by Materials Project

La2(RhP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(RhP)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Rh and one P atom. The La–Rh bond length is 2.17 Å. The La–P bond length is 2.80 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one La and one P atom. The Rh–P bond length is 2.32 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent P atoms. Both Rh–P bond lengths are 2.15 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one La and one Rh atom. In the second P site, P is bonded in a linear geometry to two equivalent Rh atoms.

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