Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Th”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th14Ag51 by Materials Project

Th14Ag51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.16–3.38 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.13–3.60 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 2.99–3.41 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.19–3.45 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Th–Ag bond distances ranging from 3.18–3.42 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Th and eight Ag atoms. There are two shorter (2.82 Å) and six longer (2.98 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a distorted q6 geometry to three equivalent Th and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.92 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Th and seven Ag atoms. There are three shorter (2.91 Å) and three longer (2.98 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Th and seven Ag atoms. There are three shorter (2.88 Å) and three longer (2.98 Å) Ag–Ag bond lengths. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to four Th and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.14 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.15 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Th and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.03 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.11 Å. In the ninth Ag site, Ag is bonded to four Th and eight Ag atoms to form a mixture of face and edge-sharing AgTh4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.82–2.85 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. The Ag–Ag bond length is 3.31 Å. In the eleventh Ag site, Ag is bonded to four Th and eight Ag atoms to form a mixture of face and edge-sharing AgTh4Ag8 cuboctahedra. Both Ag–Ag bond lengths are 2.85 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to four Th and seven Ag atoms. The Ag–Ag bond length is 3.27 Å. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Th and four Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th14Au51 by Materials Project

Th14Au51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to fifteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.15–3.40 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to thirteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.09–3.40 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.01–3.40 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.14–3.41 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.12–3.38 Å. There are thirteen inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.97 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.99 Å) Au–Au bond lengths. In the fourth Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Au bond lengths. In the fifth Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.79–3.18 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.15 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.11 Å. In the eighth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.09 Å. In the ninth Au site, Au is bonded to four Th and eight Au atoms to form a mixture of face and edge-sharing AuTh4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.89 Å. In the tenth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.10 Å. In the eleventh Au site, Au is bonded to four Th and eight Au atoms to form a mixture of distorted face and edge-sharing AuTh4Au8 cuboctahedra. Both Au–Au bond lengths are 2.89 Å. In the twelfth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.11 Å. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to three Th and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Fe33C4 by Materials Project

Th3Fe33C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted L-shaped geometry to ten Fe and two C atoms. There are a spread of Th–Fe bond distances ranging from 3.11–3.28 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Th–C bond lengths. In the second Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are a spread of Th–C bond distances ranging from 2.66–2.69 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to six Fe and three C atoms. There are a spread of Th–Fe bond distances ranging from 3.14–3.29 Å. There are two shorter (2.66 Å) and one longer (2.69 Å) Th–C bond lengths. There are thirty-five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the ninth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, faces with nine FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.67 Å. In the tenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eleventh Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with four FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.70 Å. In the twelfth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with three FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with six FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.72 Å. In the thirteenth Fe site, Fe is bonded to two Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, faces with five FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.71 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with two equivalent FeTh2Fe10 cuboctahedra, corners with six CTh2Fe4 octahedra, an edgeedge with one CTh2Fe4 octahedra, faces with four FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with five FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, an edgeedge with one FeTh2Fe10 cuboctahedra, faces with ten FeTh2Fe10 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.87 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.69 Å. The Fe–C bond length is 1.89 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.88 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.65 Å) and one longer (2.70 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are one shorter (2.48 Å) and one longer (2.76 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.71 Å. The Fe–C bond length is 1.87 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.72 Å. The Fe–C bond length is 1.87 Å. In the twenty-seventh Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with seven FeTh2Fe10 cuboctahedra, corners with five CTh2Fe4 octahedra, edges with three FeTh2Fe10 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with seven FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are one shorter (2.65 Å) and one longer (2.73 Å) Fe–Fe bond lengths. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.74 Å. The Fe–C bond length is 1.86 Å. In the thirty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.75 Å. The Fe–C bond length is 1.86 Å. In the thirty-third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fourth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. In the thirty-fifth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Th and twelve Fe atoms. There are five inequivalent C sites. In the first C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra, corners with three CTh2Fe4 octahedra, edges with two FeTh2Fe10 cuboctahedra, and faces with two FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–86°. In the third C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with six FeTh2Fe10 cuboctahedra, corners with four CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the fourth C site, C is bonded to two equivalent Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with eighteen FeTh2Fe10 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with two equivalent FeTh2Fe10 cuboctahedra, and faces with two equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 86°. In the fifth C site, C is bonded to two Th and four Fe atoms to form distorted CTh2Fe4 octahedra that share corners with twelve FeTh2Fe10 cuboctahedra and corners with four CTh2Fe4 octahedra. The corner-sharing octahedral tilt angles are 85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th14Cu51 by Materials Project

Th14Cu51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.13 Å. In the second Th site, Th is bonded in a 4-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.96–3.61 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.78–3.14 Å. In the fourth Th site, Th is bonded in a 9-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.92–3.11 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.93–3.12 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.72 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.43 Å) and six longer (2.67 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.57 Å) and three longer (2.78 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.53 Å) and three longer (2.80 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.92 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.82 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.81 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.81 Å. In the ninth Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to four Th and six Cu atoms. In the eleventh Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the twelfth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. The Cu–Cu bond length is 3.08 Å. In the thirteenth Cu site, Cu is bonded in a 1-coordinate geometry to five Th and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5Fe19P12 by Materials Project

Th5Fe19P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 3.03–3.26 Å. There are two shorter (2.90 Å) and four longer (2.93 Å) Th–P bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 3.05–3.22 Å. There are four shorter (2.91 Å) and two longer (2.94 Å) Th–P bond lengths. In the third Th site, Th is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 2.93–3.20 Å. There are a spread of Th–P bond distances ranging from 2.90–2.97 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to one Th and four P atoms to form distorted FeThP4 tetrahedra that share corners with eight FeThP4 tetrahedra, edges with four FeTh3P4 tetrahedra, and faces with two equivalent FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.27 Å. In the second Fe site, Fe is bonded to three equivalent Th and four P atoms to form distorted FeTh3P4 tetrahedra that share corners with eight FeThP4 tetrahedra, edges with six FeThP4 tetrahedra, and faces with four FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.40 Å. In the third Fe site, Fe is bonded to three Th and four P atoms to form distorted FeTh3P4 tetrahedra that share corners with seven FeThP4 tetrahedra, edges with four FeTh3P4 tetrahedra, and faces with five FeThP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.33 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to three Th and four P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.37 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Th and four P atoms. There are two shorter (2.37 Å) and two longer (2.47 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 1-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.57 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Th and four P atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded to three Th and four P atoms to form distorted FeTh3P4 tetrahedra that share corners with eight FeThP4 tetrahedra, edges with six FeTh3P4 tetrahedra, and faces with two FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.22–2.39 Å. In the ninth Fe site, Fe is bonded to four Th and four P atoms to form distorted FeTh4P4 tetrahedra that share corners with five FeThP4 tetrahedra, an edgeedge with one FeTh4P4 tetrahedra, and faces with five FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.33–2.44 Å. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to three Th and four P atoms. There are a spread of Fe–P bond distances ranging from 2.18–2.35 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Th and five Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to three Th and six Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Lateral and Vertical Heterogeneity of Thorium in the Procellarum KREEP Terrane: As Reflected in the Ejecta Deposits of Post-Imbrium Craters

The Procellarum KREEP Terrane displays the highest concentrations of Th on the Moon. However, locations of elevated Th in this region appear to be random. As observed in the 5 deg per pixel equal-area Th data, and made more evident in the preliminary 2 deg data, Th is enhanced around the craters Aristillus, Aristarchus, Kepler, Mairan, the Apennine Bench formation, and the Fra Mauro region, while noticeably and unexpectedly lower in other locations (e.g., Archimedes, Copernicus, Eratosthenes, and Plato). We have examined the composition of the materials present in these regions with the goal of understanding the patchy nature to the distribution of Th and ultimately to decipher the geologic processes that have concentrated the Th. At present time, the published resolution of the Lunar Prospector Th gamma-ray data is low (5 deg per pixel), but this will soon be superceded by significantly higher-resolution data (2 deg per pixel). Even at this improved resolution, however, it is difficult to resolve the units that are the major source of Th. In an attempt to circumvent this problem, we employ the higher-resolution Clementine multispectral data for those regions mentioned above. We use the UV-VIS-derived compositional information and the spectral properties of craters, and their ejecta as drill holes through the mare-basalt surface to investigate the thickness and composition of underlying material. With this information we attempt to piece together the stratigraphy and geologic history of the Imbrium-Procellanim region. We processed the five-band multispectral data from the Clementine Mission (415, 750,900,950, and 1000nm) using ISIS software and calibration parameters developed by the USGS, Flagstaff, Arizona. Final image mosaics are in equal-area sinusoidal projection, and have a resolution of 250 m/pixel. Using the method of we produced maps of FeO and Ti02 composition. Here we examine the Th, FeO, and Ti02 composition and spectral properties of the craters discussed above and their ejecta, with the goal of describing the materials they excavate. One interpretation for the origin of the high-Th material is that subsurface KREEPy materials have been excavated by impact craters. The material excavated may be either volcanic KREEP (e,g., Apennine Bench Formation), KREEPy impact-melt breccia formed by the Imbrium impact (e.g., Fra Mauro Formation), or other KREEP-rich crustal material. Determining which type of material is responsible for the elevated Th and its extent is important to understanding the premare and possibly the prebasin stratigraphy of the Imbrium-Procellarum Region. Merging the 5 deg. Th data with the shaded relief map, we observe that the highest Th concentrations are not related to pre-Imbrium upper crustal materials. The Apennines, Alpes, and Caucasus Mountains represent the pre-Imbrian highlands material and do not express concentrations of Th, FeO, and TiO2 as high as the most Th-fich materials exposed within the Procellarum KREEP Terrane. We observe that, in general, these massifs contain 10-14 wt% FeO and 4-7 ppm Th. Determining whether the Th signal is from KREEP basalts or KREEPy impact-melt breccias cannot be done with the Clementine data because the two rock types are compositionally and mineralogically too similar (e.g., the Th-rich, mafic impact-melt breccias in the Apollo sample collection are dominated by a KREEP-basalt like component. Mapping-the distribution and sizes of craters and whether they display elevated Th concentrations or not, should reveal the depth and thickness of the KREEP-rich materials, and whether they are ubiquitous (i.e., impact-melt breccia) or more randomly distributed; this might be taken as an indicator of localized KREEP-basalt flows. Within the southeastern region of the Imbrium basin, there are two Th hot spots. The first is associated with the crater Aristillus, and the latter with the Apennine Bench Formation. Adjacent to these two hot spots are craters with a lower Th signature: Archimedes and Autolycus. We observe in the ejecta of Aristillus, a region of significantly lower FeO (10-14 wt%) relative to the surrounding mare basalt. The crater Autolycus, 50 km to the south, did not excavate similar low-FeO material. We suggest that the lower-FeO material in the ejecta of Aristillus corresponds to Th-rich material; the FeO content observed in Aristillus ejecta is comparable to that of KREEP basalt or mafic impact melt breccia (10-12 wt% FeO). We determine that this low FeO, Th-rich material is volcanic KREEP, as opposed to Imbrium impact melt, on the basis that the low-Fe material is exposed more prominently in ejecta in the northern portion of Aristillus. Our assumption is that if the layer underlying Aristillus was continuous, a more widespread and uniform low-Fe signature wouldbe observed in the ejecta deposit. Archimedes, 110 km southwest of Aristillus, impacted the northern portion of the Apennine Bench prior to the eruption of KREEP basalt. Archimedes rim material is not as enriched in Th as the Apennine Bench, and there are differences between the two in FeO concentration and in their continuum slope. Archimedes exhibits a much steeperor "redder" continuum slope than the Apennine Bench. This steepslope suggests the presence of glassy material. The glassy material is concentrated around an unnamed crater on the southern rim of Archimedes (4.5W, 28.2N) and along the northern rim of Archimedes. We suggest two possibilities, or a combination of the two, to explain the low-Th signal from Archimedes: (1) The Apennine Bench prior to KREEP basalt eruption was lower in Th (4-7 ppm, e.g., similar to the Apennine massifs) and KREEP basalts are absent in the rim of Archimedes; or (2) the glassy (possibly pyroclastic) material layering the rim of the Archimedes, dilutes any high-Th material present with low-Th material. (Additional information is contained in the original)

Gillis, J. J.↗
DOE OSTI2020

Materials Data on YTh9O20 by Materials Project

Th9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.43 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OYTh3 tetrahedra and edges with six OTh4 tetrahedra. In the second O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the third O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the seventh O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTh9O20 by Materials Project

Th9NdO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.44 Å. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.45 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Th–O bond lengths. Nd is bonded in a body-centered cubic geometry to eight O atoms. All Nd–O bond lengths are 2.48 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the eighth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O site, O is bonded to three Th and one Nd atom to form a mixture of edge and corner-sharing ONdTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh4OF19 by Materials Project

Th4LaOF19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.73 Å. There are a spread of Th–F bond distances ranging from 2.31–2.42 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.30–2.47 Å. In the third Th site, Th is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Th–F bond distances ranging from 2.29–2.60 Å. La is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of La–F bond distances ranging from 2.36–2.66 Å. O is bonded in a single-bond geometry to one Th atom. There are fourteen inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Th and one La atom. In the second F site, F is bonded in a linear geometry to two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the sixth F site, F is bonded in a trigonal planar geometry to two equivalent Th and one La atom. In the seventh F site, F is bonded in a trigonal planar geometry to three Th atoms. In the eighth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4Cu6Sn7 by Materials Project

Th4Cu6Sn7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.22 Å) and four longer (3.40 Å) Th–Sn bond lengths. In the second Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.38 Å) Th–Sn bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. There are four shorter (3.00 Å) and four longer (3.23 Å) Th–Cu bond lengths. All Th–Sn bond lengths are 3.42 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.40 Å) Th–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.59 Å) Th–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Th and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.68 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Th and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.70 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.67 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCr2O10 by Materials Project

ThCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.32–2.62 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the fourth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a linear geometry to one Th and one Cr atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Th atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGeSe by Materials Project

ThGeSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the second Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the third Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. All Se–Th bond lengths are 3.03 Å. In the fourth Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. The Se–Th bond length is 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiS by Materials Project

ThSiS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the fourth Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the third S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Cd7 by Materials Project

Th6Cd7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to seven Th and eight Cd atoms. There are a spread of Th–Th bond distances ranging from 3.27–3.78 Å. There are a spread of Th–Cd bond distances ranging from 3.42–3.58 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to six Th and ten Cd atoms. There are a spread of Th–Th bond distances ranging from 3.56–3.90 Å. There are a spread of Th–Cd bond distances ranging from 3.45–3.70 Å. In the third Th site, Th is bonded in a 7-coordinate geometry to eight Th and six Cd atoms. The Th–Th bond length is 3.11 Å. There are a spread of Th–Cd bond distances ranging from 3.35–3.39 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Th and six Cd atoms to form CdTh6Cd6 cuboctahedra that share corners with ten CdTh7Cd5 cuboctahedra, edges with two equivalent CdTh6Cd6 cuboctahedra, and faces with sixteen CdTh7Cd5 cuboctahedra. There are four shorter (3.04 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with twelve CdTh6Cd6 cuboctahedra, edges with three equivalent CdTh7Cd5 cuboctahedra, and faces with fourteen CdTh6Cd6 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with thirteen CdTh6Cd6 cuboctahedra, edges with five equivalent CdTh7Cd5 cuboctahedra, and faces with thirteen CdTh6Cd6 cuboctahedra. There are one shorter (2.95 Å) and one longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThScFe6 by Materials Project

ThScFe6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to three equivalent Sc and twelve Fe atoms. All Th–Sc bond lengths are 3.16 Å. There are a spread of Th–Fe bond distances ranging from 2.91–2.99 Å. In the second Th site, Th is bonded in a distorted hexagonal planar geometry to one Sc and eighteen Fe atoms. The Th–Sc bond length is 3.44 Å. There are six shorter (2.91 Å) and twelve longer (3.26 Å) Th–Fe bond lengths. In the third Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.91–3.31 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.89–2.96 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Th and twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.87–3.06 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.89–2.96 Å. There are ten 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 fifteen FeSc6Fe6 cuboctahedra, edges with six equivalent FeTh3Fe9 cuboctahedra, and faces with nineteen FeTh3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.91 Å. In the second Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with eighteen FeTh3Sc3Fe6 cuboctahedra, edges with six equivalent FeTh3Fe9 cuboctahedra, and faces with twenty-two FeSc6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.91 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form FeSc6Fe6 cuboctahedra that share corners with eighteen FeTh3Fe9 cuboctahedra, edges with six equivalent FeSc6Fe6 cuboctahedra, and faces with nineteen FeTh3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded to three equivalent Th, three equivalent Sc, and six Fe atoms to form FeTh3Sc3Fe6 cuboctahedra that share corners with fifteen FeTh3Fe9 cuboctahedra, edges with six equivalent FeTh3Sc3Fe6 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Th, three Sc, and seven Fe atoms to form FeTh2Sc3Fe7 cuboctahedra that share corners with nineteen FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with seventeen FeTh3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.56 Å. In the sixth Fe site, Fe is bonded to three Th, two equivalent Sc, and seven Fe atoms to form distorted FeTh3Sc2Fe7 cuboctahedra that share corners with twenty-one FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are two shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Th, three Sc, and seven Fe atoms to form FeTh2Sc3Fe7 cuboctahedra that share corners with twenty-one FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are two shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to four Th, one Sc, and seven Fe atoms to form distorted FeTh4ScFe7 cuboctahedra that share corners with nineteen FeTh3Fe9 cuboctahedra, edges with eight FeTh4ScFe7 cuboctahedra, and faces with seventeen FeTh3Fe9 cuboctahedra. There are three shorter (2.51 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe9 cuboctahedra. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh3Ru8 by Materials Project

Th3LaRu8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. All Th–Th bond lengths are 3.35 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.20 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to three equivalent Th, one La, and twelve Ru atoms. The Th–La bond length is 3.28 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.21 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to one Th, three equivalent La, and twelve Ru atoms. All Th–La bond lengths are 3.33 Å. There are a spread of Th–Ru bond distances ranging from 3.18–3.22 Å. La is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. There are nine shorter (3.20 Å) and three longer (3.21 Å) La–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded to four Th, two equivalent La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLa2Th4Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the second Ru site, Ru is bonded to five Th, one La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLaTh5Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the third Ru site, Ru is bonded to three equivalent Th, three equivalent La, and six Ru atoms to form RuLa3Th3Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuLa3Th3Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra. In the fourth Ru site, Ru is bonded to six Th and six Ru atoms to form RuTh6Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuTh6Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCoSi by Materials Project

ThCoSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the second Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the third Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the fourth Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Th and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuTh2(BRh)16 by Materials Project

Th2LuY(RhB)16 crystallizes in the orthorhombic Pmm2 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 twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.20 Å. There are a spread of Th–B bond distances ranging from 3.04–3.19 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.21 Å. There are a spread of Th–B bond distances ranging from 3.04–3.20 Å. 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 2.94–3.19 Å. There are a spread of Lu–B bond distances ranging from 3.04–3.16 Å. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Y–Rh bond distances ranging from 2.96–3.20 Å. There are a spread of Y–B bond distances ranging from 3.04–3.16 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.30 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Lu, and five B atoms. There are four shorter (2.23 Å) and one longer (2.31 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.26 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Lu, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗