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DOE OSTI2020

Materials Data on HfAlRh by Materials Project

HfRhAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Rh, and four equivalent Al atoms. All Hf–Hf bond lengths are 3.20 Å. There are a spread of Hf–Rh bond distances ranging from 2.82–3.19 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Hf, seven Rh, and five Al atoms. The Hf–Hf bond length is 2.95 Å. There are a spread of Hf–Rh bond distances ranging from 3.01–3.06 Å. There are three shorter (3.03 Å) and two longer (3.16 Å) Hf–Al bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Hf and six Al atoms to form a mixture of distorted corner and edge-sharing RhHf6Al6 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.57–2.73 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Hf, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.63–2.72 Å. Both Rh–Al bond lengths are 2.53 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to six Hf, four equivalent Rh, and two equivalent Al atoms. Both Rh–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Hf, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Rh, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2As7Rh12 by Materials Project

Dy2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six equivalent Rh and six equivalent As atoms to form distorted DyAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent DyAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Dy–Rh bond lengths. All Dy–As bond lengths are 3.11 Å. In the second Dy site, Dy is bonded to six equivalent Rh and six equivalent As atoms to form distorted DyAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent DyAs6Rh6 cuboctahedra. All Dy–Rh bond lengths are 3.15 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Dy–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.61 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Dy and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four DyAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one DyAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four DyAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one DyAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms. In the third As site, As 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 InRh3 by Materials Project

Rh3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–2.90 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–2.90 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.77 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In is bonded to twelve Rh atoms to form InRh12 cuboctahedra that share corners with six equivalent InRh12 cuboctahedra, corners with twelve RhIn4Rh8 cuboctahedra, edges with eighteen RhIn4Rh8 cuboctahedra, faces with eight equivalent InRh12 cuboctahedra, and faces with twelve RhIn4Rh8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2P7Rh12 by Materials Project

Sr2Rh12P7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Rh and six equivalent P atoms to form distorted SrP6Rh12 cuboctahedra that share corners with six equivalent SrP6Rh6 cuboctahedra, corners with three equivalent PRh6 octahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhSrP4 tetrahedra, and faces with two equivalent SrP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–Rh bond distances ranging from 3.13–3.43 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded to six equivalent Rh and six equivalent P atoms to form distorted SrP6Rh6 cuboctahedra that share corners with six equivalent SrP6Rh12 cuboctahedra, corners with twelve RhSrP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent SrP6Rh6 cuboctahedra. All Sr–Rh bond lengths are 3.13 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Sr–P bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to one Sr and four P atoms to form distorted RhSrP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with nine RhSrP4 tetrahedra, an edgeedge with one SrP6Rh12 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four SrP6Rh12 cuboctahedra, corners with seven RhSrP4 tetrahedra, an edgeedge with one SrP6Rh6 cuboctahedra, and edges with two equivalent RhSrP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded to six Rh atoms to form distorted PRh6 octahedra that share corners with three equivalent SrP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZrAlRh by Materials Project

ZrRhAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Rh, and four equivalent Al atoms. There are one shorter (3.22 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are a spread of Zr–Rh bond distances ranging from 2.85–3.20 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Rh, and five Al atoms. The Zr–Zr bond length is 2.96 Å. There are a spread of Zr–Rh bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.18 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Zr and six Al atoms to form distorted RhZr6Al6 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.59–2.74 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–2.73 Å. Both Rh–Al bond lengths are 2.55 Å. In the third Rh site, Rh is bonded to six Zr, four equivalent Rh, and two equivalent Al atoms to form distorted RhZr6Al2Rh4 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. Both Rh–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Rh, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sn5Rh3 by Materials Project

Y2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Y–Rh bond distances ranging from 2.87–3.37 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.41 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Y–Rh bond lengths are 3.27 Å. There are four shorter (3.18 Å) and two longer (3.20 Å) Y–Sn bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Y and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 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 2.73–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Rh atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Y, three Rh, and one Sn atom. The Sn–Sn bond length is 3.16 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four Rh atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y, three equivalent Rh, and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Y and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Bi5Rh3 by Materials Project

Ce2Rh3Bi5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to five Rh and eight Bi atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.51 Å. There are a spread of Ce–Bi bond distances ranging from 3.31–3.51 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Rh and seven Bi atoms. Both Ce–Rh bond lengths are 3.40 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.83–2.91 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to three Ce and six Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.82–3.07 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.74–2.90 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Ce and three Rh atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Rh atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ce and four Rh atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y14(InRh)3 by Materials Project

Y14Rh3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh and three In atoms. There are one shorter (2.78 Å) and two longer (2.89 Å) Y–Rh bond lengths. There are one shorter (3.11 Å) and two longer (3.48 Å) Y–In bond lengths. In the second Y site, Y is bonded in a distorted L-shaped geometry to two Rh and two In atoms. Both Y–Rh bond lengths are 2.86 Å. There are one shorter (3.51 Å) and one longer (3.58 Å) Y–In bond lengths. In the third Y site, Y is bonded in a distorted single-bond geometry to one Rh and three In atoms. The Y–Rh bond length is 2.73 Å. There are one shorter (3.29 Å) and two longer (3.58 Å) Y–In bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Y–Rh bond lengths are 2.80 Å. Both Y–In bond lengths are 3.64 Å. In the fifth Y site, Y is bonded in a distorted linear geometry to two equivalent In atoms. Both Y–In bond lengths are 3.30 Å. In the sixth Y site, Y is bonded in a distorted T-shaped geometry to one Rh and two In atoms. The Y–Rh bond length is 3.41 Å. There are one shorter (3.13 Å) and one longer (3.37 Å) Y–In bond lengths. In the seventh Y site, Y is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Y–Rh bond lengths are 3.47 Å. Both Y–In bond lengths are 3.41 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Y atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Y and one In atom. The Rh–In bond length is 3.14 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Y and one In atom to form a mixture of corner and face-sharing InY11In cuboctahedra. The In–In bond length is 3.12 Å. In the second In site, In is bonded to ten Y and two equivalent Rh atoms to form a mixture of distorted corner and face-sharing InY10Rh2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NdRh3 by Materials Project

NdRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Nd–Rh bond distances ranging from 3.07–3.36 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.08 Å) and twelve longer (3.44 Å) Nd–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Nd and seven Rh atoms to form a mixture of distorted edge, face, and corner-sharing RhNd5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–2.72 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Nd and six equivalent Rh atoms to form RhNd6Rh6 cuboctahedra that share corners with twelve equivalent RhNd5Rh7 cuboctahedra, edges with six equivalent RhNd6Rh6 cuboctahedra, and faces with eighteen equivalent RhNd5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaRh3 by Materials Project

Rh3La crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.39 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.10 Å) and twelve longer (3.47 Å) La–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.68–2.75 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co2(RhO6)2 by Materials Project

Ca3Co2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two RhO6 octahedra, edges with two equivalent CoO6 pentagonal pyramids, and faces with two RhO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.92–2.02 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.92–2.44 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 pentagonal pyramids that share edges with two equivalent CaO8 hexagonal bipyramids and faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Sn5Rh3 by Materials Project

Ho2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Ho–Rh bond lengths are 3.27 Å. There are a spread of Ho–Sn bond distances ranging from 3.15–3.20 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Ho–Rh bond distances ranging from 2.87–3.35 Å. There are a spread of Ho–Sn bond distances ranging from 3.14–3.37 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third 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 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ho and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ho and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ho and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Sn5Rh3 by Materials Project

Tb2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Tb–Rh bond lengths are 3.26 Å. There are a spread of Tb–Sn bond distances ranging from 3.17–3.22 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Tb–Rh bond distances ranging from 2.86–3.35 Å. There are a spread of Tb–Sn bond distances ranging from 3.16–3.40 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.91 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.78 Å. In the third 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 2.73–2.80 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tb and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Tb, three Rh, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tb and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three equivalent Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sn5Rh3 by Materials Project

Dy2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Dy–Rh bond lengths are 3.28 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.20 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Dy–Rh bond distances ranging from 2.86–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.14–3.38 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third 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 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Rh2(C4O11)3 by Materials Project

K6Rh2(C4O11)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. In the third K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share a cornercorner with one RhO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.26 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. In the second Rh site, Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 2.03–2.06 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C site, C is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one Rh, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Rh, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Rh, and one C atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Rh, and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one K, one Rh, and one C atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Rh, and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the twenty-fifth O site, O is bonded in a water-like geometry to two K atoms. In the twenty-sixth O site, O is bonded in an L-shaped geometry to two K atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the thirtieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Rh and one C atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to one Rh and one C atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAsRh4 by Materials Project

Rh4GaAs crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to four equivalent Ga and one As atom. There are two shorter (2.59 Å) and two longer (2.82 Å) Rh–Ga bond lengths. The Rh–As bond length is 2.52 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to one Ga and two equivalent As atoms. The Rh–Ga bond length is 2.62 Å. Both Rh–As bond lengths are 2.53 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ga and two equivalent As atoms. Both Rh–Ga bond lengths are 2.62 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Rh–As bond lengths. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Ga and two equivalent As atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–3.10 Å. Both Rh–As bond lengths are 2.48 Å. Ga is bonded in a 10-coordinate geometry to ten Rh atoms. As is bonded in a 7-coordinate geometry to seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmRh3 by Materials Project

SmRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Sm–Rh bond distances ranging from 3.05–3.35 Å. In the second Sm site, Sm is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.07 Å) and twelve longer (3.43 Å) Sm–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Sm and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhSm5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–2.72 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Sm and six equivalent Rh atoms to form RhSm6Rh6 cuboctahedra that share corners with twelve equivalent RhSm5Rh7 cuboctahedra, edges with six equivalent RhSm6Rh6 cuboctahedra, and faces with eighteen equivalent RhSm5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sb4Rh3 by Materials Project

Ce2Rh3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Rh and nine Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.28–3.57 Å. There are a spread of Ce–Sb bond distances ranging from 3.24–3.78 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight Rh and nine Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.19–3.72 Å. There are a spread of Ce–Sb bond distances ranging from 3.33–3.81 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Ce and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to five Ce and five Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.70 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.57–2.66 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four Ce and four Rh atoms. In the second Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Rh atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Rh atoms. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗