Honoring Hartmut Karl Lichtenthaler, innovative pioneer of photosynthesis, on his 90 th birthday
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Plant Sciences↗
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Contributions of David Mauzerall to photosynthesis research - celebrating his 95 th birthday
We honor here Professor David Mauzerall, a pioneer in the fields of photochemistry and photobiology of porphyrins and chlorophylls in vitro and in vivo, on the occasion of his 95th birthday. Throughout his career at The Rockefeller University, he refined our understanding of how chlorophyll converts light energy into chemical energy. He exploited top-of-the-line laser technology in developing photoacoustics and a variety of other innovative experimental approaches. His experimental work and conceptual insights contributed greatly to our understanding of photosynthesis and the possible role of photosynthesis in the origin of life. His contributions include many landmark single-authored and collaborative papers, and his legacy includes the training of others who have become authorities themselves. After providing a brief description of his research accomplishments, we include tributes from several of his coworkers and his daughters highlighting their valuable experiences with David Mauzerall on this milestone birthday.
59 BASIC BIOLOGICAL SCIENCES↗
Editorial: Visualizing offline and live data with AI (VOLDA) workshop first edition Princeton 11-13th June 2024
The first edition of the Visualizing Offline and Live Data with AI’ (VOLDA) Workshop took place at the Princeton University Campus, Mader Hall from 11 to 13 June 2024. This annual workshop held for the first time aims at bringing together the fusion community to discuss the challenges brought by Artificial Intelligence (AI) and visualizing large datasets in fusion experiment and simulation.
artificial intelligence↗
Sockeye Accomplishments - NEAMS TH Deep Dive FY20
A presentation of Sockeye's accomplishments for the NEAMS thermal-hydraulic area deep dive meeting for FY 2020.
97 MATHEMATICS AND COMPUTING↗
SNL Preliminary TH Modeling Updates for High Temperature Column Test.
Abstract not provided.
Hadgu, Teklu↗
Sockeye Plans - NEAMS TH Deep Dive FY20
A presentation of Sockeye's FY 2021 plans for the NEAMS thermal-hydraulic area deep dive meeting for FY 2020.
97 MATHEMATICS AND COMPUTING↗
Materials Data on Th2Co7 by Materials Project
Th2Co7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.31 Å. In the fourth Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.31 Å. In the fifth Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. In the seventh Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.32 Å. In the eighth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.87 Å. In the second Co site, Co is bonded to five Th and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTh5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.62 Å. In the third Co site, Co is bonded to five Th and seven Co atoms to form distorted CoTh5Co7 cuboctahedra that share corners with seventeen CoTh6Co6 cuboctahedra, edges with eight CoTh5Co7 cuboctahedra, and faces with fourteen CoTh6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.63 Å. In the fourth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTh4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.50 Å. In the fifth Co site, Co is bonded to five Th and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTh5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.62 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are three shorter (2.45 Å) and three longer (2.49 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are three shorter (2.50 Å) and three longer (2.87 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. All Co–Co bond lengths are 2.87 Å. In the ninth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTh4Co8 cuboctahedra. There are three shorter (2.48 Å) and two longer (2.49 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to six Th and six Co atoms to form CoTh6Co6 cuboctahedra that share corners with twelve CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with eighteen CoTh5Co7 cuboctahedra. In the eleventh Co site, Co is bonded to five Th and seven Co atoms to form distorted CoTh5Co7 cuboctahedra that share corners with seventeen CoTh6Co6 cuboctahedra, edges with eight CoTh5Co7 cuboctahedra, and faces with fourteen CoTh6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.62 Å. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. All Co–Co bond lengths are 2.87 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. In the fifteenth Co site, Co is bonded to six Th and six Co atoms to form CoTh6Co6 cuboctahedra that share corners with twelve CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with eighteen CoTh5Co7 cuboctahedra. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms.
36 MATERIALS SCIENCE↗
Materials Data on Th8Al4H11 by Materials Project
Th8Al4H11 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are six inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to four Al and five H atoms. There are two shorter (3.27 Å) and two longer (3.29 Å) Th–Al bond lengths. There are a spread of Th–H bond distances ranging from 2.28–2.43 Å. In the second Th site, Th is bonded in a 5-coordinate geometry to four Al and five H atoms. There are two shorter (3.26 Å) and two longer (3.31 Å) Th–Al bond lengths. There are a spread of Th–H bond distances ranging from 2.27–2.43 Å. In the third Th site, Th is bonded in a 7-coordinate geometry to four Al and seven H atoms. There are two shorter (3.30 Å) and two longer (3.31 Å) Th–Al bond lengths. There are a spread of Th–H bond distances ranging from 2.28–2.46 Å. In the fourth Th site, Th is bonded in a 7-coordinate geometry to four Al and seven H atoms. There are two shorter (3.29 Å) and two longer (3.30 Å) Th–Al bond lengths. There are a spread of Th–H bond distances ranging from 2.27–2.44 Å. In the fifth Th site, Th is bonded in a 5-coordinate geometry to four Al and five H atoms. All Th–Al bond lengths are 3.28 Å. There are two shorter (2.39 Å) and three longer (2.42 Å) Th–H bond lengths. In the sixth Th site, Th is bonded in a 4-coordinate geometry to four Al and four H atoms. There are two shorter (3.27 Å) and two longer (3.28 Å) Th–Al bond lengths. There are three shorter (2.40 Å) and one longer (2.41 Å) Th–H bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Th and two equivalent Al atoms. Both Al–Al bond lengths are 3.19 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Th and two equivalent Al atoms. Both Al–Al bond lengths are 3.17 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to eight Th and two Al atoms. The Al–Al bond length is 3.15 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to eight Th and two Al atoms. There are nine inequivalent H sites. In the first H site, H is bonded to four Th atoms to form a mixture of corner, edge, and face-sharing HTh4 tetrahedra. In the second H site, H is bonded to four Th atoms to form a mixture of corner, edge, and face-sharing HTh4 tetrahedra. In the third H site, H is bonded to four equivalent Th atoms to form a mixture of corner and edge-sharing HTh4 tetrahedra. In the fourth H site, H is bonded to four Th atoms to form a mixture of corner and edge-sharing HTh4 tetrahedra. In the fifth H site, H is bonded to four Th atoms to form a mixture of corner and edge-sharing HTh4 tetrahedra. In the sixth H site, H is bonded to four Th atoms to form a mixture of corner and edge-sharing HTh4 tetrahedra. In the seventh H site, H is bonded to four Th atoms to form a mixture of corner, edge, and face-sharing HTh4 tetrahedra. In the eighth H site, H is bonded to four Th atoms to form a mixture of corner, edge, and face-sharing HTh4 tetrahedra. In the ninth H site, H is bonded to four Th atoms to form a mixture of corner and edge-sharing HTh4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on ThMg2 by Materials Project
ThMg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.13 Å. There are two shorter (3.53 Å) and four longer (3.55 Å) Mg–Th bond lengths. In the third Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are three shorter (3.56 Å) and three longer (3.57 Å) Mg–Th bond lengths. There are five inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are one shorter (3.66 Å) and three longer (3.73 Å) Th–Th bond lengths. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are three shorter (3.53 Å) and three longer (3.57 Å) Th–Mg bond lengths. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.53 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.56 Å. In the fifth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.57 Å. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths.
36 MATERIALS SCIENCE↗
Materials Data on La2Th11O26 by Materials Project
Th11La2O26 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 six shorter (2.43 Å) and two longer (2.45 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 2.42–2.45 Å. In the fourth 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 (2.45 Å) Th–O bond lengths. 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. In the sixth 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 (2.45 Å) Th–O bond lengths. La is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.50 Å) and two longer (2.51 Å) La–O bond lengths. There are thirteen 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 La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the fourth O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the fifth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 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 OLaTh3 tetrahedra. In the seventh O site, O is bonded to three Th and one La atom to form OLaTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLaTh3 tetrahedra. In the eighth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eleventh O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the twelfth O site, O is bonded to three Th and one La atom to form a mixture of edge and corner-sharing OLaTh3 tetrahedra. In the thirteenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
36 MATERIALS SCIENCE↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗