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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YThRe4 by Materials Project

ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Mn12P7 by Materials Project

Th2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.94 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.93 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.35–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.59 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCl3O8 by Materials Project

ThO8Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ThO8Cl3 ribbon oriented in the (1, 0, 0) direction. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.13–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent Th atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.58 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThRe4 by Materials Project

ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4C3 by Materials Project

Th4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.64 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second C site, C is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Al3Ni2)5 by Materials Project

Th2Ni10Al15 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Th–Ni bond distances ranging from 3.05–3.38 Å. There are a spread of Th–Al bond distances ranging from 3.18–3.43 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Th, one Ni, and six Al atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Al bond distances ranging from 2.40–2.51 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Th and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.65 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Ni, and two equivalent Al atoms. Both Ni–Al bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.65 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Th and four Ni atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Al–Al bond lengths are 2.48 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Ni and seven Al atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Th(SO6)3 by Materials Project

Na2ThS3O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2ThS3O16 framework. In the Na2ThS3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.97 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.42 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Th atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5Pb4 by Materials Project

Th5Pb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Th–Pb bond lengths are 3.50 Å. In the second Th site, Th is bonded to seven Pb atoms to form a mixture of distorted corner, edge, and face-sharing ThPb7 pentagonal bipyramids. There are a spread of Th–Pb bond distances ranging from 3.25–3.45 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Th atoms to form distorted face-sharing PbTh6 octahedra. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe17C by Materials Project

Th2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Th–Fe bond distances ranging from 3.05–3.34 Å. The Th–C bond length is 2.62 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with seventeen FeTh3Fe9 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with seven FeTh3Fe9 cuboctahedra, faces with fourteen FeTh3Fe9 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.71 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form FeTh2Fe10 cuboctahedra that share corners with twelve FeTh3Fe9 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with eight FeTh2Fe10 cuboctahedra, and faces with twelve FeTh3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.43 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with eighteen FeTh3Fe9 cuboctahedra, edges with six FeTh2Fe10 cuboctahedra, faces with fourteen FeTh3Fe9 cuboctahedra, and faces with two equivalent CTh2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.73 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.45 Å. The Fe–C bond length is 1.86 Å. In the seventh Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with sixteen FeTh3Fe9 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with four FeTh3Fe9 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with fifteen FeTh3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. The Fe–Fe bond length is 2.45 Å. C is bonded to two equivalent Th and four Fe atoms to form CTh2Fe4 octahedra that share corners with eighteen FeTh2Fe10 cuboctahedra, edges with four equivalent FeTh2Fe10 cuboctahedra, and faces with eight FeTh2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental and computational investigation of the bond energy of thorium dicarbonyl cation and theoretical elucidation of its isomerization mechanism to the thermodynamically most stable isomer, thorium oxide ketenylidene cation, OTh + CCO

Collision-induced dissociation (CID) of [Th,2C,2O] + with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). The only products observed are ThCO + and Th + by sequential loss of CO ligands. The experimental findings and theoretical calculations support that the structure of [Th,2C,2O] + is the bent homoleptic thorium dicarbonyl cation, Th + (CO) 2 , having quartet spin, which is both thermodynamically and kinetically stable enough in the gas phase to be observed in our GIBMS instrument. Analysis of the kinetic energy-dependent cross sections for this CID reaction yields the first experimental determination of the bond dissociation energy (BDE) of (CO)Th + –CO at 0 K as 1.05 ± 0.09 eV. A theoretical BDE calculated at the CCSD(T) level with cc-pVXZ (X = T and Q) basis sets and a complete basis set (CBS) extrapolation is in very good agreement with the experimental result. Although the doublet spin bent thorium oxide ketenylidene cation, OTh + CCO, is calculated to be the most thermodynamically stable structure, it is not observed in our experiment where [Th,2C,2O] + is formed by association of Th + and CO in a direct current discharge flow tube (DC/FT) ion source. Potential energy profiles of both quartet and doublet spin are constructed to elucidate the isomerization mechanism of Th + (CO) 2 to OTh + CCO. The failure to observe OTh + CCO is attributed to a barrier associated with C–C bond formation, which makes OTh + CCO kinetically inaccessible under our experimental conditions. Furthermore, chemical bonding patterns in low-lying states of linear and bent Th + (CO) 2 and OTh + CCO isomers are also investigated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends

Addressing pertinent and perplexing questions regarding why nonfullerene acceptors (NFAs) promote higher power conversion efficiencies (PCEs) than traditional fullerenes and how photoactive bulk heterojunction (BHJ) film morphology, charge photogeneration, and recombination dynamics dictate solar cell performance have stimulated many studies of polymer solar cells (PSCs), yet quantitative relationships remain limited. Better understanding in these areas offers the potential to advance materials design and device engineering, afford higher PCEs, and ultimate commercialization. Here we probe quantitative relationships between BHJ film morphology, charge carrier dynamics, and photovoltaic performance in model binary and ternary blend systems having a wide bandgap donor polymer, a fullerene, and a promising NFA. We show that optimal PC 71 BM incorporation in a PBDB-TF:ITIC-Th binary system matrix retains the original π-face-on orientation, ITIC-Th crystallinity and BHJ film crystallite dimensions, and reduces film upper surface ITIC-Th segregation. Such morphology changes together simultaneously increase hole (μ h ) and electron (μ e ) mobilities, facilitate light-activated ITIC-Th to PC 71 BM domain electron delocalization, reduce free charge carrier (FC) bimolecular recombination (BR) within PBDB-TF:ITIC-Th mixed regions, and increase FC extraction pathways viaPBDB-TF:PC 71 BM pairs. The interplay of these effects yields significantly enhanced inverted cell short-circuit current density (J SC ), fill factor (FF), and PCE. Unexpectedly, we also find that excessive PC 71 BM in the PBDB-TF:ITIC-Th binary system alters the PBDB-TF orientation to π-edge-on, increases large scale PC 71 BM-rich aggregations and BHJ upper surface PC 71 BM composition. Further, these morphology changes increase parasitic decay processes such as intersystem crossing from photoexcited PC 71 BM, compromising the J SC , FF, and PCE metrics. ITIC-Th X-ray diffraction reveals a unique sidechain-dominated molecular network with previously unknown sidechain-end group stacking, rationalizing the STEM and GIWAXS results, photophysics, and the high μ e . DFT computation reveals charge transfer networks within ITIC-Th crystallites, supporting excited-state electron delocalization from ITIC-Th to PC 71 BM. This structure–property understanding leads to a newly reported NFA blend with PCE near 17%.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on ThB2Ir3 by Materials Project

ThIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to two equivalent Th, twelve equivalent Ir, and six equivalent B atoms. Both Th–Th bond lengths are 3.25 Å. All Th–Ir bond lengths are 3.19 Å. All Th–B bond lengths are 3.17 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCu5Sn by Materials Project

ThCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Th–Cu bond distances ranging from 2.88–3.34 Å. There are a spread of Th–Sn bond distances ranging from 3.31–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th, five Cu, and three equivalent Sn atoms. There are two shorter (2.59 Å) and one longer (3.07 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and two longer (3.08 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.83 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, eight Cu, and one Sn atom. Both Cu–Cu bond lengths are 2.91 Å. The Cu–Sn bond length is 2.86 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThInCu5 by Materials Project

ThCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Th–Cu bond distances ranging from 2.94–3.37 Å. There are a spread of Th–In bond distances ranging from 3.32–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th, four Cu, and three equivalent In atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are one shorter (2.66 Å) and two longer (3.06 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTh3In2Cu7 cuboctahedra. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, five Cu, and one In atom. The Cu–In bond length is 2.82 Å. In is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2FeB10 by Materials Project

Th2FeB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to two equivalent Fe and twenty B atoms. Both Th–Fe bond lengths are 3.04 Å. There are a spread of Th–B bond distances ranging from 2.87–3.07 Å. Fe is bonded in a 12-coordinate geometry to four equivalent Th and eight B atoms. There are a spread of Fe–B bond distances ranging from 2.12–2.15 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Th, one Fe, and four B atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Th, one Fe, and four B atoms. There is one shorter (1.68 Å) and one longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to four equivalent Th, one Fe, and four B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Al2 by Materials Project

Th3Al2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Al atoms. All Th–Al bond lengths are 3.24 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.18 Å) and four longer (3.22 Å) Th–Al bond lengths. Al is bonded in a 9-coordinate geometry to eight Th and one Al atom. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Ga2 by Materials Project

Th3Ga2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Ga atoms. All Th–Ga bond lengths are 3.20 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (3.14 Å) and four longer (3.20 Å) Th–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to eight Th and one Ga atom. The Ga–Ga bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5Sn3 by Materials Project

Th5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Th–Sn bond lengths are 3.34 Å. In the second Th site, Th is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.22–3.48 Å. Sn is bonded in a 9-coordinate geometry to nine Th atoms.

36 MATERIALS SCIENCE↗