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DOE OSTI2020

Materials Data on Th3Ge2 by Materials Project

Th3Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.09 Å) and four longer (3.19 Å) Th–Ge bond lengths. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent Ge atoms. All Th–Ge bond lengths are 3.19 Å. Ge is bonded in a 9-coordinate geometry to eight Th and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThB2Ru3 by Materials Project

ThRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to two equivalent Th, twelve equivalent Ru, and six equivalent B atoms. Both Th–Th bond lengths are 3.08 Å. All Th–Ru bond lengths are 3.18 Å. All Th–B bond lengths are 3.21 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th8O19 by Materials Project

Th8La2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.51 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.46 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.43–2.45 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.43–2.45 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.44 Å) and one longer (2.45 Å) Th–O bond lengths. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.43–2.45 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.47 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.55 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.54 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Th8O19 by Materials Project

Th8Nd2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.47 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.44 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.43 Å) and five longer (2.44 Å) Th–O bond lengths. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.47 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.53 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.55 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ThTa(ClO2)3 by Materials Project

ThLa2Ta(O2Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.29–2.71 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.14 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.69 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.10 Å. In the third Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.68 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.12 Å. In the fourth Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.63 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.13 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.05–3.12 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.11 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.45–2.78 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) La–Cl bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.12 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.09 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.10 Å. In the eighth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.71 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.09 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.07 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted edge-sharing OLa3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted edge-sharing OLa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.10 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.13 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Th4+, one La3+, and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Th4+, one La3+, and four O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3S by Materials Project

Th3S is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent S atoms to form a mixture of distorted edge and corner-sharing ThS4 cuboctahedra. All Th–S bond lengths are 3.41 Å. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent S atoms. All Th–S bond lengths are 3.30 Å. S is bonded to twelve Th atoms to form a mixture of edge, face, and corner-sharing STh12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Br by Materials Project

Th3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Br atoms to form a mixture of distorted edge and corner-sharing ThBr4 cuboctahedra. All Th–Br bond lengths are 3.51 Å. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent Br atoms. All Th–Br bond lengths are 3.47 Å. Br is bonded to twelve Th atoms to form a mixture of edge, face, and corner-sharing BrTh12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU4(Cu4Pd)5 by Materials Project

U4Th(PdCu4)5 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.01 Å) and three longer (3.05 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.91–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.07 Å) and one longer (3.08 Å) U–Pd bond lengths. There are three shorter (2.93 Å) and nine longer (2.94 Å) U–Cu bond lengths. In the third U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.03 Å) and three longer (3.06 Å) U–Pd bond lengths. There are nine shorter (2.93 Å) and three longer (2.94 Å) U–Cu bond lengths. In the fourth U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.92–2.94 Å. Th is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.09 Å) and one longer (3.14 Å) Th–Pd bond lengths. There are a spread of Th–Cu bond distances ranging from 2.94–3.00 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent U, one Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.84–2.96 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one U, three equivalent Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.93–3.03 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are six shorter (2.92 Å) and six longer (2.94 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.53 Å. In the second Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.52 Å. In the third Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the fourth Cu site, Cu is bonded to two equivalent U, one Th, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuThU2Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded to one U, two equivalent Th, three Pd, and six Cu atoms to form CuTh2UCu6Pd3 cuboctahedra that share corners with eighteen CuU3Cu6Pd3 cuboctahedra, edges with six CuThU2Cu6Pd3 cuboctahedra, and faces with eighteen CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.57 Å. In the sixth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the seventh Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the eighth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the ninth Cu site, Cu is bonded to three equivalent Th, three equivalent Pd, and six Cu atoms to form CuTh3Cu6Pd3 cuboctahedra that share corners with eighteen CuThU2Cu6Pd3 cuboctahedra, edges with six equivalent CuTh3Cu6Pd3 cuboctahedra, and faces with eighteen CuThU2Cu6Pd3 cuboctahedra. In the tenth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Al8Si2Au5 by Materials Project

Th2Au5Al8Si2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Au, four Al, and six equivalent Si atoms. All Th–Au bond lengths are 3.30 Å. All Th–Al bond lengths are 3.48 Å. There are two shorter (3.14 Å) and four longer (3.26 Å) Th–Si bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Th, four Al, and one Si atom. All Au–Al bond lengths are 2.59 Å. The Au–Si bond length is 2.46 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. All Au–Al bond lengths are 2.62 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.61 Å) and two longer (2.62 Å) Au–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of edge, face, and corner-sharing AlTh2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Th and four Au atoms to form AlTh2Au4 tetrahedra that share corners with eight AlTh2Au4 tetrahedra, edges with three AlAu4 tetrahedra, and faces with four equivalent AlTh2Au4 tetrahedra. In the third Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. In the fourth Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. Si is bonded in a distorted single-bond geometry to six equivalent Th and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Al4Si2Au3 by Materials Project

Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Au, four Al, and six equivalent Si atoms. All Th–Au bond lengths are 3.32 Å. There are two shorter (3.48 Å) and two longer (3.49 Å) Th–Al bond lengths. There are two shorter (3.11 Å) and four longer (3.25 Å) Th–Si bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Th, four Al, and one Si atom. There are two shorter (2.57 Å) and two longer (2.59 Å) Au–Al bond lengths. The Au–Si bond length is 2.46 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.61 Å) and four longer (2.63 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si is bonded in a distorted single-bond geometry to six equivalent Th and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThN4O17 by Materials Project

ThN4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight ThN4O17 clusters. Th is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Th–O bond distances ranging from 2.38–2.64 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Th atom. In the second O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 2.08 Å. In the fifth O site, O is bonded in a single-bond geometry to one Th and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMnAl by Materials Project

ThMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.29 Å) and two longer (3.47 Å) Th–Th bond lengths. There are two shorter (3.12 Å) and four longer (3.28 Å) Th–Mn bond lengths. There are four shorter (3.24 Å) and two longer (3.26 Å) Th–Al bond lengths. Mn is bonded to six equivalent Th, two equivalent Mn, and four equivalent Al atoms to form MnTh6Mn2Al4 cuboctahedra that share corners with eight equivalent AlTh6Mn4Al2 cuboctahedra, corners with ten equivalent MnTh6Mn2Al4 cuboctahedra, edges with six equivalent MnTh6Mn2Al4 cuboctahedra, faces with six equivalent MnTh6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlTh6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.79 Å. All Mn–Al bond lengths are 2.75 Å. Al is bonded to six equivalent Th, four equivalent Mn, and two equivalent Al atoms to form AlTh6Mn4Al2 cuboctahedra that share corners with eight equivalent MnTh6Mn2Al4 cuboctahedra, corners with ten equivalent AlTh6Mn4Al2 cuboctahedra, edges with six equivalent AlTh6Mn4Al2 cuboctahedra, faces with six equivalent AlTh6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnTh6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Mn17C2 by Materials Project

Th2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of Th–Mn bond distances ranging from 2.97–3.40 Å. Both Th–C bond lengths are 2.57 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Th and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.46–2.76 Å. In the second Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.43–2.61 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. There are four shorter (2.42 Å) and two longer (2.62 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form distorted MnTh2Mn10 cuboctahedra that share corners with two equivalent MnTh2Mn10 cuboctahedra, corners with two equivalent CTh2Mn4 octahedra, faces with two equivalent MnTh2Mn10 cuboctahedra, and faces with two equivalent CTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.66 Å. In the fifth Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Th and ten Mn atoms. There are two shorter (2.36 Å) and two longer (2.60 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are one shorter (2.65 Å) and one longer (2.68 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.91 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. The Mn–Mn bond length is 2.35 Å. C is bonded to two equivalent Th and four Mn atoms to form CTh2Mn4 octahedra that share corners with two equivalent MnTh2Mn10 cuboctahedra, corners with two equivalent CTh2Mn4 octahedra, and faces with two equivalent MnTh2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Cd23 by Materials Project

Th6Cd23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Th and twelve Cd atoms. All Th–Th bond lengths are 3.87 Å. There are a spread of Th–Cd bond distances ranging from 3.36–3.63 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.33 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Cd–Cd bond lengths are 2.93 Å. In the third Cd site, Cd is bonded to four equivalent Th and eight Cd atoms to form a mixture of face and corner-sharing CdTh4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to three equivalent Th and ten Cd atoms. All Cd–Cd bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Si2 by Materials Project

Th3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Si atoms. All Th–Si bond lengths are 3.16 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (3.09 Å) and four longer (3.15 Å) Th–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Th and one Si atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th8O19 by Materials Project

Th8La2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.55 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.50 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.50 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.51 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.31 Å) and four longer (2.39 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.61 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiIr by Materials Project

ThIrSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six Ir and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Ir6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.24 Å) Th–Ir bond lengths. There are four shorter (3.17 Å) and two longer (3.26 Å) Th–Si bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.11 Å) and four longer (3.24 Å) Ir–Th bond lengths. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Cl by Materials Project

Th3Cl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm 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 four equivalent Cl atoms. All Th–Cl bond lengths are 3.51 Å. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent Cl atoms. All Th–Cl bond lengths are 3.39 Å. Cl is bonded to twelve Th atoms to form a mixture of corner, edge, and face-sharing ClTh12 cuboctahedra.

36 MATERIALS SCIENCE↗