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DOE OSTI2020

Materials Data on Ce2(PdRh)3 by Materials Project

Ce2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Rh and six Pd atoms to form CePd6Rh6 cuboctahedra that share corners with twelve equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, edges with twelve PdCe4Pd2Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, faces with six equivalent CePd6Rh6 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.86–2.92 Å. All Ce–Pd bond lengths are 2.95 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted RhCe4Pd4Rh4 cuboctahedra that share corners with four equivalent RhCe4Pd4Rh4 cuboctahedra, corners with eight equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd4Rh4 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. In the second Rh site, Rh is bonded to four equivalent Ce and eight Pd atoms to form RhCe4Pd8 cuboctahedra that share corners with four equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd8 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.94 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce, six Rh, and two equivalent Pd atoms to form distorted PdCe4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdCe4Pd2Rh6 cuboctahedra, edges with four equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted PdCe4Pd4Rh4 cuboctahedra that share corners with four equivalent PdCe4Pd4Rh4 cuboctahedra, corners with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with six RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2Ru3Rh2 by Materials Project

Ti2Ru3FeRh2B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.71–2.88 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.51–2.87 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.91 Å. There are two shorter (2.72 Å) and two longer (2.78 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.57–2.80 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PdRh)3 by Materials Project

Zr2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Rh and six Pd atoms to form ZrPd6Rh6 cuboctahedra that share corners with twelve equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, edges with twelve PdZr4Pd2Rh6 cuboctahedra, faces with six equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with six PdZr4Pd2Rh6 cuboctahedra. There are a spread of Zr–Rh bond distances ranging from 2.80–2.84 Å. All Zr–Pd bond lengths are 2.85 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with four equivalent RhZr4Pd4Rh4 cuboctahedra, corners with eight equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd8 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six PdZr4Pd2Rh6 cuboctahedra, and faces with eight RhZr4Pd4Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. All Rh–Pd bond lengths are 2.82 Å. In the second Rh site, Rh is bonded to four equivalent Zr and eight Pd atoms to form RhZr4Pd8 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd8 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.85 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with sixteen PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with four equivalent PdZr4Pd2Rh6 cuboctahedra, and faces with ten RhZr4Pd4Rh4 cuboctahedra. All Rh–Pd bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr, six Rh, and two equivalent Pd atoms to form distorted PdZr4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdZr4Pd2Rh6 cuboctahedra, edges with four equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted PdZr4Pd4Rh4 cuboctahedra that share corners with four equivalent PdZr4Pd4Rh4 cuboctahedra, corners with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Rh by Materials Project

Nd4Rh crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Nd6Rh cluster and one Nd3Rh sheet oriented in the (0, 1, 0) direction. In the Nd6Rh cluster, there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a single-bond geometry to one Rh atom. The Nd–Rh bond length is 2.94 Å. In the second Nd site, Nd is bonded in a single-bond geometry to one Rh atom. The Nd–Rh bond length is 2.90 Å. In the third Nd site, Nd is bonded in a distorted single-bond geometry to one Rh atom. The Nd–Rh bond length is 2.89 Å. In the fourth Nd site, Nd is bonded in a distorted single-bond geometry to one Rh atom. The Nd–Rh bond length is 2.90 Å. Rh is bonded in a 6-coordinate geometry to six Nd atoms. In the Nd3Rh sheet, there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.89 Å) and one longer (2.95 Å) Nd–Rh bond lengths. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.88 Å) and one longer (2.96 Å) Nd–Rh bond lengths. In the third Nd site, Nd is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Nd–Rh bond lengths are 2.92 Å. In the fourth Nd site, Nd is bonded in a water-like geometry to two equivalent Rh atoms. Both Nd–Rh bond lengths are 2.91 Å. Rh is bonded in a 6-coordinate geometry to six Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Economizing on Precious Metals in Three-Way Catalysts: Thermally Stable and Highly Active Single-Atom Rhodium on Cera for NO Abatement under Dry and Industrially Relevant Conditions

We show for the first time that atomically dispersed Rh cations on ceria, prepared via high-temperature atom trapping synthesis, are the active species for (CO+NO) reaction. This provides a direct link with the organometallic homogeneous Rh(I) complexes capable of catalyzing dry (CO+NO) reaction but without the stability concern. In particular, thermally stable Rh cations in 0.1wt% Rh1/CeO2 achieve full NO conversion with a TOF of ~ 330 hr-1 per Rh atom at 120 °C. Under dry conditions, the main product above 100 °C is N2 with N2O being the minor product. The presence of water promotes low-temperature activity of 0.1wt% Rh1/CeO2 starting at 50 °C with full NO conversion at ~120 °C. In the case with the wet stream, however, ammonia and nitrogen are the main products with only minor N2O amounts. NH3 formation at such low temperatures is attractive because of the potential to use this as a passive SCR system. Because of the uniformity of Rh ions on the support, we are able to observe the intermediates of (CO+NO) reaction via infrared measurements on Rh cations on zeolite and ceria. Furthermore, we show that ammonia formation correlates with the WGS activity of the material and thus, rhodium hydride Rh-H species are involved in this reaction: we detect Rh(CO)Hx species on ceria using isotopic IR measurements. These findings provide new mechanistic understanding for the catalytically active species in TWC catalysis and open up a new avenue for the synthesis of novel emissions control catalysts with 100% atom economy of ultra-expensive precious metals such as Rh.

Khivantsev, Konstantin↗
DOE OSTI2020

Materials Data on Lu(BRh)4 by Materials Project

Lu(RhB)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.95–3.19 Å. There are a spread of Lu–B bond distances ranging from 2.97–3.18 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.88–3.25 Å. There are a spread of Lu–B bond distances ranging from 2.95–3.27 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to three Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.27 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.26 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to three Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Lu, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.76 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Lu, five Rh, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh3S4 by Materials Project

Rh3S4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with four equivalent RhS5 square pyramids, corners with two equivalent SRh3S tetrahedra, and edges with three RhS6 octahedra. There are a spread of Rh–S bond distances ranging from 2.34–2.39 Å. In the second Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with two equivalent RhS5 square pyramids and edges with four equivalent RhS6 octahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Rh–S bond lengths. In the third Rh site, Rh is bonded to five S atoms to form RhS5 square pyramids that share corners with five RhS6 octahedra, corners with two equivalent SRh3S tetrahedra, and an edgeedge with one RhS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Rh–S bond distances ranging from 2.30–2.42 Å. In the fourth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.28–2.39 Å. There are four inequivalent S sites. In the first S site, S is bonded to three Rh and one S atom to form distorted SRh3S tetrahedra that share a cornercorner with one RhS6 octahedra, a cornercorner with one RhS5 square pyramid, and corners with twelve SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 79°. The S–S bond length is 2.28 Å. In the second S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra. In the third S site, S is bonded to four Rh atoms to form a mixture of edge and corner-sharing SRh4 tetrahedra. In the fourth S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2GeB2Rh5 by Materials Project

Mg2Rh5B2Ge crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Rh, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Rh bond distances ranging from 2.75–2.94 Å. There are one shorter (2.67 Å) and two longer (2.86 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Rh, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Rh bond distances ranging from 2.75–2.94 Å. There are one shorter (2.67 Å) and two longer (2.86 Å) Mg–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent B, and two equivalent Ge atoms. Both Rh–B bond lengths are 2.17 Å. Both Rh–Ge bond lengths are 2.58 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Mg and six Rh atoms. All B–Rh bond lengths are 2.17 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Mg and six Rh atoms. Both B–Rh bond lengths are 2.22 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhF5 by Materials Project

RhF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two RhF5 clusters. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six F atoms to form corner-sharing RhF6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Rh–F bond distances ranging from 1.86–2.04 Å. In the second Rh site, Rh is bonded to six F atoms to form corner-sharing RhF6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Rh–F bond distances ranging from 1.86–2.04 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Rh atom. In the second F site, F is bonded in a single-bond geometry to one Rh atom. In the third F site, F is bonded in a single-bond geometry to one Rh atom. In the fourth F site, F is bonded in a single-bond geometry to one Rh atom. In the fifth F site, F is bonded in a single-bond geometry to one Rh atom. In the sixth F site, F is bonded in a single-bond geometry to one Rh atom. In the seventh F site, F is bonded in a single-bond geometry to one Rh atom. In the eighth F site, F is bonded in a single-bond geometry to one Rh atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to two Rh atoms. In the tenth F site, F is bonded in a bent 120 degrees geometry to two Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh7(PbO5)3 by Materials Project

Pb3Rh7O15 is Marcasite-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Rh+3.43+ sites. In the first Rh+3.43+ site, Rh+3.43+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are three shorter (2.04 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.43+ site, Rh+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.02 Å) and four longer (2.05 Å) Rh–O bond lengths. In the third Rh+3.43+ site, Rh+3.43+ is bonded to six equivalent O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.05 Å. In the fourth Rh+3.43+ site, Rh+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Rh–O bond lengths are 2.04 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.43 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.43 Å) and four longer (2.71 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Rh+3.43+ and one Pb2+ atom to form distorted corner-sharing ORh3Pb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.43+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.43+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si5Rh9 by Materials Project

Y4Rh9Si5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Rh, and six Si atoms. There are one shorter (3.29 Å) and one longer (3.46 Å) Y–Y bond lengths. There are six shorter (3.27 Å) and six longer (3.38 Å) Y–Rh bond lengths. All Y–Si bond lengths are 3.21 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. There are three shorter (3.03 Å) and six longer (3.09 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 five Y, four equivalent Rh, and three Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are two shorter (2.41 Å) and one longer (2.54 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. All Rh–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5(BRh2)4 by Materials Project

Zn5(Rh2B)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.85 Å. All Rh–B bond lengths are 2.22 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.74 Å. Both Rh–B bond lengths are 2.13 Å. In the third Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.72 Å. All Rh–B bond lengths are 2.23 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.49 Å. Both Zn–B bond lengths are 2.69 Å. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2InRh2 by Materials Project

Np2Rh2In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Np–Rh bond distances ranging from 2.73–2.92 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Rh atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Np–Rh bond lengths. In the third Np site, Np is bonded in a 6-coordinate geometry to six Rh atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Np–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Np and two equivalent In atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to six Np and two equivalent In atoms. Both Rh–In bond lengths are 2.98 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Np and two equivalent In atoms. Both Rh–In bond lengths are 2.99 Å. In is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Rh4 by Materials Project

Ce5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.37 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.80–3.04 Å. In the third Ce site, Ce is bonded to six Rh atoms to form distorted corner-sharing CeRh6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ce–Rh bond distances ranging from 2.67–3.23 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to eight Ce and one Rh atom. The Rh–Rh bond length is 2.85 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight Ce and one Rh atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu5Rh4 by Materials Project

Pu5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Pu–Rh bond distances ranging from 2.79–3.12 Å. In the second Pu site, Pu is bonded in a 7-coordinate geometry to one Pu and six Rh atoms. The Pu–Pu bond length is 2.57 Å. There are a spread of Pu–Rh bond distances ranging from 2.82–3.21 Å. In the third Pu site, Pu is bonded in a 8-coordinate geometry to two equivalent Pu and six Rh atoms. There are a spread of Pu–Rh bond distances ranging from 2.66–3.21 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to eight Pu and two equivalent Rh atoms. There are one shorter (2.74 Å) and one longer (2.92 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Pu atoms. In the third Rh site, Rh is bonded in a 4-coordinate geometry to eight Pu and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Rh4 by Materials Project

Sm5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.87–3.05 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.94–3.37 Å. In the third Sm site, Sm is bonded to six Rh atoms to form distorted corner-sharing SmRh6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sm–Rh bond distances ranging from 2.80–3.28 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm and one Rh atom. The Rh–Rh bond length is 2.72 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm and one Rh atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeRh by Materials Project

FeRh crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with twelve FeFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, edges with twelve equivalent RhFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with twelve equivalent RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with five equivalent RhFe6Rh10 cuboctahedra, corners with twelve FeFe6Rh6 cuboctahedra, edges with ten RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with fifteen RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with five equivalent RhFe6Rh10 cuboctahedra, corners with twelve FeFe6Rh6 cuboctahedra, edges with ten RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with fifteen RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Fe and six equivalent Rh atoms to form distorted RhFe6Rh6 cuboctahedra that share corners with twelve RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, edges with twelve RhFe6Rh6 cuboctahedra, faces with six equivalent RhFe6Rh6 cuboctahedra, and faces with twelve FeFe6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å. In the second Rh site, Rh is bonded to six Fe and ten equivalent Rh atoms to form distorted RhFe6Rh10 cuboctahedra that share corners with ten FeFe6Rh6 cuboctahedra, corners with twelve RhFe6Rh6 cuboctahedra, edges with eight FeFe6Rh6 cuboctahedra, edges with sixteen RhFe6Rh6 cuboctahedra, faces with sixteen equivalent RhFe6Rh10 cuboctahedra, and faces with eighteen FeFe6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.70–5.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiRh by Materials Project

NiRh 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 six equivalent Rh and six Ni atoms to form distorted RhNi6Rh6 cuboctahedra that share corners with twelve RhNi6Rh6 cuboctahedra, edges with twelve RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent RhNi6Rh6 cuboctahedra, and faces with twelve NiNi6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.65 Å. All Rh–Ni bond lengths are 2.59 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Ni atoms to form distorted RhNi6Rh10 cuboctahedra that share corners with ten NiNi6Rh6 cuboctahedra, corners with twelve RhNi6Rh6 cuboctahedra, edges with eight NiNi6Rh6 cuboctahedra, edges with sixteen RhNi6Rh6 cuboctahedra, faces with sixteen equivalent RhNi6Rh10 cuboctahedra, and faces with eighteen NiNi6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–5.31 Å. All Rh–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with twelve NiNi6Rh6 cuboctahedra, edges with twelve equivalent RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with twelve equivalent RhNi6Rh6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å. In the second Ni site, Ni is bonded to six Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with five equivalent RhNi6Rh10 cuboctahedra, corners with twelve NiNi6Rh6 cuboctahedra, edges with ten RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with fifteen RhNi6Rh6 cuboctahedra. All Ni–Rh bond lengths are 2.59 Å. All Ni–Ni bond lengths are 2.65 Å. In the third Ni site, Ni is bonded to six Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with five equivalent RhNi6Rh10 cuboctahedra, corners with twelve NiNi6Rh6 cuboctahedra, edges with ten RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with fifteen RhNi6Rh6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗