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DOE OSTI2020

Materials Data on YGeRh2 by Materials Project

YRh2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y, nine equivalent Rh, and three equivalent Ge atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.05 Å) and six longer (3.14 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.29 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y, nine equivalent Rh, and three equivalent Ge atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.05 Å) and six longer (3.14 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.29 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two Y, twelve equivalent Rh, and six Ge atoms. All Y–Rh bond lengths are 3.39 Å. All Y–Ge bond lengths are 3.24 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Ge atoms. There are two shorter (2.78 Å) and two longer (2.82 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.50–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the third Ge site, Ge is bonded to six Y and six equivalent Rh atoms to form distorted edge-sharing GeY6Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe9B4Rh3 by Materials Project

Fe9Rh3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.41 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.10–2.39 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.34 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.35 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.13–2.61 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.61 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.61 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.59 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Fe and two equivalent Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Fe and one Rh atom. In the third B site, B is bonded in a 9-coordinate geometry to six Fe and three Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Fe and three Rh atoms.

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Materials Data on U2Si5Rh3 by Materials Project

U2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. In the second U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. In the third U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. In the fourth U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.21 Å. There are three inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.44 Å) and two longer (2.55 Å) Rh–Si bond lengths. In the second Rh+3.33+ site, Rh+3.33+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.43 Å. In the third Rh+3.33+ site, Rh+3.33+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.43 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four U5+ and four Rh+3.33+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to four U5+, three Rh+3.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four U5+, three Rh+3.33+, and two Si4- atoms. The Si–Si bond length is 2.50 Å. In the fourth Si4- site, Si4- is bonded in a 3-coordinate geometry to four U5+, three Rh+3.33+, and two equivalent Si4- atoms.

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Materials Data on SnRh3 by Materials Project

Rh3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight equivalent Rh and four equivalent Sn atoms to form distorted RhSn4Rh8 cuboctahedra that share corners with four equivalent SnRh12 cuboctahedra, corners with fourteen equivalent RhSn4Rh8 cuboctahedra, edges with six equivalent SnRh12 cuboctahedra, edges with twelve equivalent RhSn4Rh8 cuboctahedra, faces with four equivalent SnRh12 cuboctahedra, and faces with sixteen RhSn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.77–2.90 Å. There are two shorter (2.81 Å) and two longer (2.84 Å) Rh–Sn bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Sn atoms to form distorted RhSn4Rh8 cuboctahedra that share corners with four equivalent SnRh12 cuboctahedra, corners with fourteen RhSn4Rh8 cuboctahedra, edges with six equivalent SnRh12 cuboctahedra, edges with twelve equivalent RhSn4Rh8 cuboctahedra, faces with four equivalent SnRh12 cuboctahedra, and faces with sixteen RhSn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.77–2.90 Å. There are two shorter (2.81 Å) and two longer (2.84 Å) Rh–Sn bond lengths. Sn is bonded to twelve Rh atoms to form SnRh12 cuboctahedra that share corners with six equivalent SnRh12 cuboctahedra, corners with twelve RhSn4Rh8 cuboctahedra, edges with eighteen RhSn4Rh8 cuboctahedra, faces with eight equivalent SnRh12 cuboctahedra, and faces with twelve RhSn4Rh8 cuboctahedra.

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Materials Data on TbRh5 by Materials Project

TbRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Tb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Tb and six equivalent Rh atoms. All Rh–Rh bond lengths are 2.64 Å. In the second Rh site, Rh is bonded to four equivalent Tb and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhTb4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.63 Å.

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DOE OSTI2020

Materials Data on YRh5 by Materials Project

YRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Y–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. There are six shorter (2.64 Å) and three longer (3.03 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to four equivalent Y and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhY4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.63 Å.

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Materials Data on La2B4Rh5 by Materials Project

La2Rh5B4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to ten Rh and six equivalent B atoms. There are a spread of La–Rh bond distances ranging from 3.13–3.31 Å. There are two shorter (3.05 Å) and four longer (3.22 Å) La–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.14 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. B is bonded in a 5-coordinate geometry to three equivalent La and five Rh atoms.

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DOE OSTI2020

Materials Data on La3(GeRh)4 by Materials Project

La3Rh4Ge4 crystallizes in the orthorhombic Immm 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 eight Rh and six Ge atoms. There are a spread of La–Rh bond distances ranging from 3.20–3.44 Å. There are two shorter (3.22 Å) and four longer (3.29 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of edge and face-sharing LaGe8Rh4 cuboctahedra. All La–Rh bond lengths are 3.31 Å. All La–Ge bond lengths are 3.25 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.50 Å) and one longer (2.51 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing RhLa4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six La, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge5Rh3 by Materials Project

Ho2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to six Rh and ten Ge atoms. There are a spread of Ho–Rh bond distances ranging from 3.17–3.58 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.40 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.57 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ho and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.75 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Ho, three Rh, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, three Rh, and four Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, three Rh, and two Ge atoms.

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DOE OSTI2020

Materials Data on ErRh5 by Materials Project

ErRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.02 Å) and twelve longer (3.40 Å) Er–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Er and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhEr4Rh8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Er and nine Rh atoms. All Rh–Rh bond lengths are 3.02 Å.

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DOE OSTI2020

Materials Data on Nd2Ge5Rh3 by Materials Project

Nd2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Nd–Rh bond distances ranging from 3.20–3.55 Å. There are a spread of Nd–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 four equivalent Nd and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.72 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Nd and 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 8-coordinate geometry to four equivalent Nd and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, three Rh, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRh5 by Materials Project

DyRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Dy–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Dy and eight Rh atoms to form a mixture of edge, corner, and face-sharing RhDy4Rh8 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Dy and nine Rh atoms. All Rh–Rh bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiRh2 by Materials Project

CeRh2Si crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to ten Rh and four equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.98–3.42 Å. All Ce–Si bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to six equivalent Ce, two equivalent Rh, and one Si atom. Both Rh–Rh bond lengths are 2.72 Å. The Rh–Si bond length is 2.37 Å. In the second Rh site, Rh is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing RhCe4Si4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Rh–Si bond lengths. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlRh by Materials Project

CeRhAl 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 5-coordinate geometry to five Rh and six Al atoms. There are a spread of Ce–Rh bond distances ranging from 2.93–3.11 Å. There are a spread of Ce–Al bond distances ranging from 3.16–3.32 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.71–3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.66 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Rh–Al bond distances ranging from 2.65–2.80 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Ce and four Rh atoms. In the second Al site, Al is bonded to three equivalent Ce and four Rh atoms to form a mixture of distorted face and edge-sharing AlCe3Rh4 tetrahedra.

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Materials Data on Nd4Ge3Rh4 by Materials Project

Nd4Rh4Ge3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to seven Rh and four Ge atoms. There are a spread of Nd–Rh bond distances ranging from 3.04–3.42 Å. There are a spread of Nd–Ge bond distances ranging from 3.10–3.42 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to five Rh and five Ge atoms. There are a spread of Nd–Rh bond distances ranging from 2.94–3.15 Å. There are a spread of Nd–Ge bond distances ranging from 3.07–3.40 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Nd and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.53 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Nd and four equivalent Rh atoms to form a mixture of distorted face and edge-sharing GeNd8Rh4 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Nd and four Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr6(RhO3)5 by Materials Project

Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. There are three inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted corner and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms.

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Materials Data on ThRh2 by Materials Project

ThRh2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to eleven Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.74–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to five equivalent Th and six equivalent Rh atoms to form a mixture of face and corner-sharing RhTh5Rh6 trigonal bipyramids. All Rh–Rh bond lengths are 3.12 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six equivalent Th and eight Rh atoms. Both Rh–Rh bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgRh by Materials Project

MgLaRh crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.80–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.74–2.96 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are four shorter (3.07 Å) and one longer (3.18 Å) La–Rh bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are three shorter (3.07 Å) and two longer (3.15 Å) La–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Mg and four La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Mg and six La atoms.

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