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DOE OSTI2020

Materials Data on NdHoFe14B by Materials Project

HoNdFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to one Ho, two equivalent Nd, sixteen Fe, and one B atom. The Ho–Ho bond length is 3.59 Å. Both Ho–Nd bond lengths are 3.75 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.35 Å. The Ho–B bond length is 2.86 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Ho, sixteen Fe, and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.21 Å. Both Nd–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ho, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Ho, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Nd, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Ho, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to two equivalent Ho, two equivalent Nd, and eight Fe atoms to form corner-sharing FeNd2Ho2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Ho, two equivalent Nd, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(CoNi)5 by Materials Project

Ho2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.86 Å) Ho–Co bond lengths. There are eight shorter (3.14 Å) and four longer (3.15 Å) Ho–Ni bond lengths. In the second Ho site, Ho is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Ho–Co bond distances ranging from 2.81–3.15 Å. All Ho–Ni bond lengths are 3.14 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Ho, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.40 Å. All Co–Ni bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ho and six Ni atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ni atoms to form CoHo4Co4Ni4 cuboctahedra that share corners with four equivalent CoHo4Co4Ni4 cuboctahedra, corners with twelve NiHo4Co5Ni3 cuboctahedra, edges with two equivalent CoHo4Co4Ni4 cuboctahedra, edges with eight equivalent NiHo4Co5Ni3 cuboctahedra, faces with two equivalent CoHo4Co4Ni4 cuboctahedra, and faces with eight equivalent NiHo4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.45 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ni atoms to form NiHo4Co4Ni4 cuboctahedra that share corners with four equivalent CoHo4Co4Ni4 cuboctahedra, corners with twelve NiHo4Co5Ni3 cuboctahedra, edges with ten NiHo4Co5Ni3 cuboctahedra, and faces with ten NiHo4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four Ho, five Co, and three Ni atoms to form NiHo4Co5Ni3 cuboctahedra that share corners with two equivalent CoHo4Co4Ni4 cuboctahedra, corners with fourteen NiHo4Co4Ni4 cuboctahedra, edges with two equivalent CoHo4Co4Ni4 cuboctahedra, edges with eight NiHo4Co4Ni4 cuboctahedra, faces with two equivalent CoHo4Co4Ni4 cuboctahedra, and faces with eight NiHo4Co4Ni4 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.46 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga2 by Materials Project

Ho3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.90–3.68 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.51 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.96–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ho atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Ho atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Ho and one Ga atom. The Ga–Ga bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5S7 by Materials Project

Ho5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with six equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.67 Å) and four longer (2.73 Å) Ho–S bond lengths. In the second Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with six equivalent HoS7 pentagonal bipyramids, edges with five equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Ho–S bond distances ranging from 2.67–2.82 Å. In the third Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, edges with four HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Ho–S bond distances ranging from 2.73–2.92 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Ho atoms. In the second S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo5 trigonal bipyramids, edges with three equivalent SHo4 tetrahedra, and edges with six SHo5 trigonal bipyramids. In the third S site, S is bonded to four Ho atoms to form distorted SHo4 tetrahedra that share corners with three equivalent SHo4 tetrahedra, corners with nine SHo5 trigonal bipyramids, and edges with four SHo5 trigonal bipyramids. In the fourth S site, S is bonded to five Ho atoms to form SHo5 trigonal bipyramids that share corners with five equivalent SHo4 tetrahedra, corners with four equivalent SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Preliminary Evidence of Gas-Phase Water Splitting on Holmium Nitrogen Oxide Clusters

Preliminary Evidence of Gas-Phase Water Splitting on Holmium Nitrogen Oxide Clusters Christopher A. Zarzana1, Makayla R. Baxter , Introduction: Molecular hydrogen is a potential energy carrier that could be used to help implement a clean energy economy if it is generated from splitting of water. Improvements in the efficiencies of water-splitting electrolyzers relies on development of novel materials with enhanced performance. However, research in this area is slowed due to underdeveloped understanding of the mechanisms of device performance due to challenges interrogating the fundamental chemical reactions at play in bulk materials. Studies of the intrinsic reactivity of clusters that are representative of the reactive sites of these materials can increase understanding of the fundamental reaction mechanisms involved in hydrogen production, allowing for more efficient development of new water-splitting materials. Methods: Holmium tetranitrato ([Ho(NO3)4]-) clusters were generated in gas-phase using the electrospray ionization source of a Bruker (Billerica, MA, USA) micrOTOF-Q II quadrupole time-of-flight mass spectrometer. Spray solutions consisted of aqueous holmium (Ho) nitrate solutions (at nominally 3 mM) diluted to 30 µM in acetonitrile. The holmium (Ho) tetranitrato clusters were isolated using the quadrupole and were subsequently activated and allowed to react with background water in the collision cell. High resolution, high mass accuracy spectra were recorded using the time-of-flight. Mass accuracy was ensured using external calibration with Agilent (Santa Clara, CA, USA) ESI-L Low Concentration tuning mix. Preliminary data: Collisional activation of the holmium tetranitrato complexes ([Ln(NO3)4]-) resulted in an expected series of ions resulting from the loss of ·NO and ·NO2. This included an ion at m/z = 382.885 assigned as [HoO2(NO3)3]- (theoretical m/z=382.884, error=-1.2 ppm), resulting from loss of ·NO, and an ion at m/z=366.890 assigned as [HoO(NO3)3]- (theorical m/z=366.889, error=-1.8 ppm), resulting from loss of ·NO2. Additional ions were detected that would result from more complicated losses from [Ho(NO3)4]-, including ions at m/z=320.898 assigned as [HoO2(NO3)2]- (theoretical m/z=320.896, error=-4.9 ppm), at m/z=304.904 assigned as [HoO(NO3)2]- (theoretical m/z=304.901, error=-8.1 ppm, very low signal), and at m/z=288.908 assigned as [Ho(NO3)2]- (theoretical m/z=288.907, error=-3.4 ppm). This ion series would arise from loss of some combination of ·NO, ·NO2, and ·NO3, although it is not known whether these losses occur sequentially (e.g. loss of ·NO and ·NO3 to yield [HoO2(NO3)2]-) or as a single species (e.g. direct loss of N2O4). These ions were accompanied by a complementary series representing addition of a single water molecule. This included an ion at m/z=338.908 assigned as [HoO2(NO3)2H2O]- (theoretical m/z=338.907, error=-4.1 ppm), an ion at m/z=322.912 assigned as [HoO(NO3)2H2O]- (theoretical m/z=322.912, error=1.2 ppm), and an ion at m/z=306.918 assigned as [Ho(NO3)2H2O]-, (theoretical m/z=306.918, error=-3.7 ppm). An additional hydrated ion was observed at m/z=276.921 assigned as [HoO2(NO3) H2O]- (theoretical m/z=276.919, error=-7.3 ppm), although corresponding dehydrated ion was not observed. An additional ion was observed at m/z=367.898 that has been assigned as [Ho(NO3)3OH]- (theoretical m/z=367.897, error=-2.5 ppm). It is hypothesized that this ion arises from addition of water to [Ho(NO3)3]- followed by elimination of a hydrogen radical. Neither [Ho(NO3)3]- nor [Ho(NO3)3H2O]- were detected, suggesting that, if the hypothesis is correct, addition of water to [Ho(NO3)3]- and its subsequent splitting is rapid. Elimination of HNO3 from [Ho(NO3)4H2O]- could also yield [Ho(NO3)3OH]-; however, no [Ho(NO3)4H2O]- ions were observed. Novelty: Potential evidence of water splitting on gas-phase lanthanide clusters offers a way to study the intrinsic reactivity of hydrogen-generation materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on HoGe2Ir by Materials Project

HoIrGe2 crystallizes in the orthorhombic Immm 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 six equivalent Ir and nine Ge atoms. There are four shorter (3.23 Å) and two longer (3.29 Å) Ho–Ir bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.95–3.51 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Ho–Ir bond lengths are 3.17 Å. There are a spread of Ho–Ge bond distances ranging from 3.25–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Ho and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Si4 by Materials Project

Ho5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six Si atoms to form distorted corner-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ho–Si bond distances ranging from 2.89–3.28 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 3.02–3.63 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ho–Si bond distances ranging from 2.84–3.01 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGe2Pt by Materials Project

HoPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ho–Pt bond lengths are 3.26 Å. There are a spread of Ho–Ge bond distances ranging from 3.23–3.48 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.21 Å) and two longer (3.33 Å) Ho–Pt bond lengths. There are six shorter (3.01 Å) and two longer (3.07 Å) Ho–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Mg by Materials Project

MgHo2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight Ho atoms. There are a spread of Mg–Ho bond distances ranging from 3.30–3.34 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Mg and six Ho atoms to form a mixture of distorted face, edge, and corner-sharing HoHo6Mg6 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.54–3.63 Å. In the second Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form a mixture of distorted face, edge, and corner-sharing HoHo10Mg2 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.63 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with fifteen AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.97–3.05 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine HoAl12 cuboctahedra, edges with twelve equivalent AlHo4Al8 cuboctahedra, faces with seven HoAl12 cuboctahedra, and faces with nine equivalent AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.04 Å. In the third Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight HoAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Ho–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.95 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å. In the third Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with two equivalent HoAl12 cuboctahedra, corners with ten AlHo4Al8 cuboctahedra, edges with seven HoAl12 cuboctahedra, edges with eight equivalent AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with ten AlHo4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.95–3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent GaHo4Ga8 cuboctahedra, corners with nine HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with seven HoGa12 cuboctahedra, and faces with nine equivalent GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.01–3.05 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve HoGa12 cuboctahedra, edges with fifteen GaHo4Ga8 cuboctahedra, faces with six HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.96–3.05 Å. In the third Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent HoGa12 cuboctahedra, corners with twelve equivalent GaHo4Ga8 cuboctahedra, edges with six equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with eight HoGa12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Ho–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.94 Å. In the second Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with two equivalent HoGa12 cuboctahedra, corners with ten GaHo4Ga8 cuboctahedra, edges with seven HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with ten GaHo4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.92–3.06 Å. In the third Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, corners with fourteen GaHo4Ga8 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, edges with six HoGa12 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43W4 by Materials Project

Ho6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one W, and fifteen Al atoms. The Ho–Ho bond length is 3.44 Å. The Ho–W bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Ho, two W, and three equivalent Al atoms. There are one shorter (2.77 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg24 by Materials Project

Mg24Ho5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Ho atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.38 Å. There are one shorter (3.22 Å) and one longer (3.71 Å) Mg–Ho bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ho atoms. There are one shorter (2.85 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.44–3.62 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Ho atoms. All Ho–Ho bond lengths are 3.60 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to fifteen Mg and one Ho atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Ta4Al43 by Materials Project

Ho6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ta, and fifteen Al atoms. The Ho–Ho bond length is 3.47 Å. The Ho–Ta bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43Cr4 by Materials Project

Ho6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Cr, and fifteen Al atoms. The Ho–Ho bond length is 3.39 Å. The Ho–Cr bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.66 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43V4 by Materials Project

Al43V4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one V, and fifteen Al atoms. The Ho–Ho bond length is 3.43 Å. The Ho–V bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VHo2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Ho and ten Al atoms to form distorted VHo2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VHo2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form AlHo3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlHo3Al9 cuboctahedra, and faces with three equivalent VHo2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2In3Cu by Materials Project

Ho2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Ho–Cu bond lengths are 3.04 Å. There are a spread of Ho–In bond distances ranging from 3.16–3.67 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Ho–Cu bond lengths are 3.44 Å. There are a spread of Ho–In bond distances ranging from 3.16–3.67 Å. Cu is bonded in a 10-coordinate geometry to six Ho and four In atoms. There are three shorter (2.76 Å) and one longer (2.93 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ho, three equivalent Cu, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ho and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSn3 by Materials Project

HoSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Sn atoms to form HoSn12 cuboctahedra that share corners with four equivalent HoSn12 cuboctahedra, corners with two equivalent SnHo4Sn square pyramids, and faces with four equivalent HoSn12 cuboctahedra. There are a spread of Ho–Sn bond distances ranging from 3.13–3.44 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.15–3.36 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Ho and one Sn atom to form distorted SnHo4Sn square pyramids that share corners with two equivalent HoSn12 cuboctahedra, corners with four equivalent SnHo4Sn square pyramids, and edges with four equivalent SnHo4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Ho and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Ho and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗