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DOE OSTI2020

Materials Data on NiAs2Rh3 by Materials Project

Rh3NiAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five As atoms. There are a spread of Rh–As bond distances ranging from 2.47–2.91 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ni and four As atoms. There are one shorter (2.92 Å) and one longer (2.98 Å) Rh–Ni bond lengths. There are a spread of Rh–As bond distances ranging from 2.46–2.49 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ni and four As atoms. There are two shorter (2.78 Å) and two longer (2.89 Å) Rh–Ni bond lengths. There are a spread of Rh–As bond distances ranging from 2.37–2.52 Å. Ni is bonded in a 3-coordinate geometry to six Rh and five As atoms. There are a spread of Ni–As bond distances ranging from 2.43–2.86 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to eight Rh and one Ni atom. In the second As site, As is bonded in a 9-coordinate geometry to five Rh and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CuSi3Rh2 by Materials Project

Pr2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to four Rh and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.21 Å) Pr–Rh bond lengths. There are a spread of Pr–Si bond distances ranging from 3.17–3.24 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four Rh, four equivalent Cu, and six Si atoms. There are two shorter (3.29 Å) and two longer (3.34 Å) Pr–Rh bond lengths. All Pr–Cu bond lengths are 3.14 Å. There are four shorter (3.20 Å) and two longer (3.24 Å) Pr–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.60 Å. Both Rh–Si bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.56 Å. Both Rh–Si bond lengths are 2.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Cu–Si bond length is 2.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGeRh by Materials Project

TiRhGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Rh and five Ge atoms. Both Ti–Rh bond lengths are 2.87 Å. There are two shorter (2.67 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Rh and five Ge atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) Ti–Rh bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.67–2.80 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Ti–Rh bond distances ranging from 2.77–2.90 Å. There are a spread of Ti–Ge bond distances ranging from 2.69–2.96 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4FeRh2O9 by Materials Project

Sr4FeRh2O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.10 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 2.41–2.91 Å. In the third 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 2.46–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two RhO6 octahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Fe–O bond lengths are 2.10 Å. There are three inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one RhO6 octahedra and a faceface with one FeO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.11 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one RhO6 octahedra and a faceface with one FeO6 pentagonal pyramid. There are three shorter (2.03 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one RhO6 octahedra and a faceface with one FeO6 pentagonal pyramid. There are three shorter (2.03 Å) and three longer (2.09 Å) Rh–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Fe3+, and one Rh+3.50+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Fe3+, and one Rh+3.50+ atom to form distorted OSr4FeRh octahedra that share corners with eight OSr4FeRh octahedra, an edgeedge with one OSr4Rh2 octahedra, and faces with five OSr4FeRh octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the third O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.50+ atoms to form distorted OSr4Rh2 octahedra that share corners with eight OSr4FeRh octahedra, edges with two equivalent OSr4Rh2 octahedra, and faces with two equivalent OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 27–58°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Fe3+, and one Rh+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of Proton Activity Gaps between Electrodes on Open-Circuit Potential of H 2 /H 2 and H 2 /Air Cells

Polymer -electrolyte-fuel-cell open-circuit voltages (OCVs) are exactly defined by equation (1), where cathode and anode proton activities [(aH+)cathode and (aH+)anode, respectively] usually are identical, so the third term in the right-hand side of equation (2) is ignored. OCV=E0+RT/2F*ln(a1/2 O2*(a2 H+)cathode/aH2O)-RT/2F*ln((a2 H+)anode/aH2) (1) =E0+RT/2F*ln(a1/2 O2*aH2/aH2O)+RT/2F*ln((a2 H+)cathode/(a2 H+)anode) (2) Water vapor pressure is a colligative property that fundamentally correlates to electrolyte concentrations in aqueous solutions. Proton activity is a function of acid concentration, such as pH, when electrolytes are acids. In polymer-electrolyte membranes, water vapor pressure and acid concentration are understood as relative humidity (RH) and water uptake (λ), respectively, where λ represents number of water molecules per sulfonic acid molecule. Several investigations have reported the relationship between RH and λ, meaning that proton activities and associated water uptakes are intimately related to RH. In actual fuel cell operation, cathode RH is determined by ambient-atmosphere and/or humidifier RH(s), and anode RH depends on hydrogen-circulator RH. Therefore, RH is not always identical at both electrodes, and the difference between electrode RHs is considerable during dry operation of polymer electrolyte fuel cells. Therefore, the third term in the right-hand side of equation (2) may be significant for dry operation. We measured OCVs when hydrogen was supplied to both electrodes at 80°C. One electrode (A) was fixed at 30% RH, while RH at the other electrode (B) was varied (0, 5, 10, 20, and 30%). Measured OCVs varied from 0 to 75 mV. For fuel cell tests, electrode A was supplied with hydrogen at 30% RH; electrode B, oxygen at 0, 5, 10, 20, and 30% RH. OCVs deviated from that measured when RH at electrode B was 30%, increasing from 0 to 60 mV with decreasing RH at electrode B. Results are also shown in Figure 1. Proton activities of both electrodes were thermodynamically calculated. The Gibbs–Duhem relation was applied to obtain molar Gibbs free energies of water and sulfonic acid, and proton activity coefficient was calculated using the Gibbs free energy of sulfonic acid and the relationship between RH and λ1–4, assuming that protons and sulfonic anions show identical ionic-activity coefficients. OCVs were estimated using the third term in the right-hand side of equation (2). Results are shown in Figure 1. Fuel-cell current–voltage performance was poor when RHs at the anode and cathode were 30 and 20%, respectively. To determine kinetic current, we measured the oxygen-reduction reaction (ORR) using a rotating-disk electrode (RDE) in concentrated-acid aqueous solutions, which modeled catalyst-layer ionomers. Kinetic currents decreased with acid concentrations. References T. A. Zawodzinski, Jr., C. Derouin, S. Radzinski, R. J. Sherman, V. T. Smith, T. E. Springer and S. Gottesfeld , J. Electrochem. Soc., 140,1041 (1993) P. K. Das and A. Z. Weber, Proceedings of the ASME 2013 11th Fuel Cell Science, Engineering and Technology Conference, Fuel Cell 18010 (2013) V. A. Sethuraman, J. W. Weidner, A. T. Haug, S. Motupally,b and L. V. Protsailo, J. Electrochem. Soc., 155, B50 (2008) A. Kusoglu and A. Z. Weber, Chem. Rev., 117, 987 (2017) Figure 1

Yoshida, Toshihiko↗
DOE OSTI2020

Materials Data on Ba(RhPb2)3 by Materials Project

Ba(RhPb2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Pb atoms. There are four shorter (3.61 Å) and four longer (3.64 Å) Ba–Pb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to three equivalent Rh and seven Pb atoms. There are two shorter (3.09 Å) and one longer (3.18 Å) Rh–Rh bond lengths. There are a spread of Rh–Pb bond distances ranging from 2.77–3.05 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Rh–Pb bond distances ranging from 2.69–2.87 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to two equivalent Ba and three equivalent Rh atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and three equivalent Rh atoms. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the fourth Pb site, Pb is bonded in a 3-coordinate geometry to three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si4Rh3 by Materials Project

Rh3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Rh–Si bond distances ranging from 2.33–2.48 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Rh–Si bond distances ranging from 2.33–2.62 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.62 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four Rh atoms. In the third Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms. In the fourth Si site, Si is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing SiRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi2Rh3 by Materials Project

LaRh3Ni2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve Rh and six equivalent Ni atoms. There are eight shorter (3.34 Å) and four longer (3.35 Å) La–Rh bond lengths. There are a spread of La–Ni bond distances ranging from 3.06–3.08 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La, four equivalent Rh, and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing RhLa4Ni4Rh4 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Rh–Rh bond lengths. All Rh–Ni bond lengths are 2.55 Å. In the second Rh site, Rh is bonded to four equivalent La, two equivalent Rh, and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing RhLa4Ni4Rh2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Rh–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent La and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPRh by Materials Project

LaRhP is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Rh and six equivalent P atoms to form a mixture of edge and face-sharing LaP6Rh6 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.18 Å) La–Rh bond lengths. There are four shorter (3.15 Å) and two longer (3.22 Å) La–P bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Rh–P bond lengths are 2.40 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Rh–P bond lengths are 2.40 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. There are two shorter (3.16 Å) and four longer (3.18 Å) Rh–La bond lengths. All Rh–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to six equivalent La and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSiRh2 by Materials Project

ErRh2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.19 Å. There are three shorter (2.98 Å) and six longer (3.10 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.19 Å. There are three shorter (2.98 Å) and six longer (3.10 Å) Er–Rh bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to two Er, twelve equivalent Rh, and six Si atoms. All Er–Rh bond lengths are 3.31 Å. All Er–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Er, 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 (2.53 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga21Rh4 by Materials Project

Rh4Ga21 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Rh4Ga21 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.73 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Rh and eight equivalent Ga atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a linear geometry to two Rh and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.88 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and three equivalent Ga atoms. There are one shorter (2.75 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted single-bond geometry to one Rh atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.87 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. The Ga–Ga bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge4IrRh3 by Materials Project

La2IrRh3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Ir, six Rh, and eight Ge atoms. Both La–Ir bond lengths are 3.40 Å. All La–Rh bond lengths are 3.40 Å. There are four shorter (3.27 Å) and four longer (3.28 Å) La–Ge bond lengths. Ir is bonded to four equivalent La and four equivalent Ge atoms to form distorted IrLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with two equivalent RhLa4Ge4 tetrahedra, edges with four equivalent IrLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.49 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent RhLa4Ge4 tetrahedra, corners with eight equivalent IrLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent IrLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the third Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent IrLa4Ge4 tetrahedra, corners with eight equivalent RhLa4Ge4 tetrahedra, edges with two equivalent IrLa4Ge4 tetrahedra, edges with four equivalent RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ir, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Rh, and one Ge atom.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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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