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DOE OSTI2020

Materials Data on ThCd11 by Materials Project

ThCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.54–3.86 Å. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Th and six Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Th and eight Cd atoms. There are two shorter (2.93 Å) and four longer (3.00 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. The Cd–Th bond length is 3.54 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to one Th and nine Cd atoms. There are four shorter (3.00 Å) and four longer (3.13 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThN3O14 by Materials Project

ThN2O9NO3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four nitric acid molecules, and two ThN2O9 clusters. In each ThN2O9 cluster, Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.12–2.99 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 is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. 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 1.21–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(InSn)3 by Materials Project

Th2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded to six In and six Sn atoms to form ThIn6Sn6 cuboctahedra that share corners with twelve equivalent ThIn6Sn6 cuboctahedra, edges with twelve InTh4In2Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with six equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with six SnTh4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.40 Å) Th–In bond lengths. There are a spread of Th–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Th, two equivalent In, and six Sn atoms to form InTh4In2Sn6 cuboctahedra that share corners with twelve equivalent InTh4In2Sn6 cuboctahedra, edges with four equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.34–3.37 Å. In the second In site, In is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form InTh4In4Sn4 cuboctahedra that share corners with four equivalent InTh4In4Sn4 cuboctahedra, corners with eight equivalent SnTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with four equivalent SnTh4In4Sn4 cuboctahedra, corners with eight equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In8 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with eight SnTh4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent Th and eight In atoms to form SnTh4In8 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In8 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with sixteen InTh4In2Sn6 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with four equivalent InTh4In2Sn6 cuboctahedra, and faces with ten SnTh4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Th8O19 by Materials Project

Th8Y2O19 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 2.30–2.56 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 2.31–2.48 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 2.32–2.49 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 2.32–2.48 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 2.31–2.48 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 2.32–2.49 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 2.30–2.51 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 2.32–2.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.62 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mass spectrometric investigations into 3D printed parts to assess radiopurity as ultralow background materials for rare event physics detectors

The mass concentrations of 232 Th and 238 U in several 3D printing filaments and printed polymer parts are reported as measures of their radiopurity. In order to minimize background signals in rare event physics detectors, radiopure polymers are necessary as dielectric and structural materials in their construction. New data are reported for polyvinylidene fluoride (PVDF), polyphenylene sulfide (PPS), and two forms of polyetherimide (PEI, branded ULTEM 1010 and 9085). Data for starting filaments and both simple and complex printed parts are reported. PVDF filaments and simple printed beads, were found to have values of approximately 30 and 50 pg g -1 for 232 Th and 238 U, respectively, while a more complex spring clip part had slightly elevated 232 Th levels of 65 pg g -1 , with 238 U remaining at 50 pg g -1 . PPS filament was found to have concentrations of 270 and 710 pg g -1 for 232 Th and 238 U, respectively, and were not chosen to be printed as those levels were already higher than other material options. ULTEM 1010 filaments and printed complex spring clip parts were found to have concentrations of around 5 and 7 pg g -1 for 232 Th and 238 U, respectively, illustrating no significant contamination from the printing process. ULTEM 9085 filaments were found to have concentrations of around 9 and 5 pg g -1 for 232 Th and 238 U, respectively, while the printed complex spring clip part was found to have slightly elevated concentrations of 25 and 7 pg g -1 for 232 Th and 238 U, respectively. All these results were obtained using a novel dry ashing method in crucibles constructed of ultralow background electroformed copper or, when applicable, microwave assisted wet ashing digestion. Samples and process blanks were spiked with 229 Th and 233 U as internal standards prior to dry/wet ashing and determinations were made by inductively coupled plasma mass spectrometry (ICP-MS). In order to maintain high radiopurity levels, pre-cleaning the filaments before printing and post-cleaning the parts is recommended, although the printing process itself has shown to contribute very minute amounts of radiocontaminants.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Structural transformation of metal oxo species within UiO-66 type metal–organic frameworks

Studying the coordination of actinide-based metal oxo clusters can provide valuable insights for nuclear energy technologies and radioactive waste containment. Metal–organic frameworks serve as a platform to directly interrogate the structure and properties of understudied actinide elements, including thorium. Examples of structural evolutions within Th oxo species within MOFs are rare yet relevant for nuclear waste speciation in solution. Herein, we report the serendipitous discovery of the structural evolution of Th-UiO-66 containing a hexanuclear Th node to a mononuclear Th(bdc) 2 (dmf) 2 upon the evaporation of solvent from the reaction. We observe a partial reversal of Th(bdc) 2 (dmf) 2 back to Th-UiO-66 upon hydrothermal treatment, indicating the complex dynamics of Th oxo species in solution. As a result, we report that isolated Ce-UiO-66 similarly transforms to a newly isolated 1D Ce III carboxylate chain MOF named NU-351 under the same conditions as Th-UiO-66, while Zr-UiO-66 and Hf-UiO-66 retain their structures.

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

Materials Data on ThMn2 by Materials Project

ThMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th and twelve Mn atoms. There are one shorter (3.20 Å) and three longer (3.25 Å) Th–Th bond lengths. There are a spread of Th–Mn bond distances ranging from 3.08–3.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Th and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. In the second Mn site, Mn is bonded to six equivalent Th and six Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGa2 by Materials Project

ThGa2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded to twelve Ga atoms to form a mixture of face and edge-sharing ThGa12 cuboctahedra. All Th–Ga bond lengths are 3.26 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. All Ga–Th bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThUB8 by Materials Project

UThB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eighteen B atoms. There are a spread of U–B bond distances ranging from 2.70–3.03 Å. Th is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Th–B bond distances ranging from 2.75–3.01 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent U, two equivalent Th, and five B atoms. There are a spread of B–B bond distances ranging from 1.62–1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent U, two equivalent Th, and five B atoms. There are a spread of B–B bond distances ranging from 1.70–1.88 Å. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent U, two equivalent Th, and five B atoms. The B–B bond length is 1.72 Å. In the fourth B site, B is bonded in a distorted trigonal planar geometry to four equivalent U, two equivalent Th, and three B atoms. The B–B bond length is 1.76 Å. In the fifth B site, B is bonded in a 3-coordinate geometry to two equivalent U, four equivalent Th, and three B atoms. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Th by Materials Project

Pu3Th is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.51 Å) Pu–Pu bond lengths. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. Th is bonded to twelve Pu atoms to form ThPu12 cuboctahedra that share corners with six equivalent ThPu12 cuboctahedra, corners with twelve PuPu8Th4 cuboctahedra, edges with eighteen PuPu8Th4 cuboctahedra, faces with eight equivalent ThPu12 cuboctahedra, and faces with twelve PuPu8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2CuSi3 by Materials Project

Th2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing ThCu3Si9 cuboctahedra. All Th–Cu bond lengths are 3.17 Å. There are six shorter (3.12 Å) and three longer (3.17 Å) Th–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Cu–Si bond lengths are 2.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh(BRh)8 by Materials Project

ThY(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.02 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.19 Å) Th–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.99 Å) and eight longer (3.19 Å) Y–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.18 Å) Y–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Y, and five B atoms. There are four shorter (2.23 Å) and one longer (2.30 Å) Rh–B bond lengths. In the second 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 2.23–2.26 Å. There are two inequivalent B sites. In the first 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 1.78 Å. In the second 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 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th7Se15 by Materials Project

Rb2Th7Se15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.63 Å. There are seven inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.05 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.15 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.18 Å. In the fourth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.89–3.13 Å. In the fifth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.92–3.11 Å. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.13 Å. In the seventh Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.33 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share corners with three SeRb2Th3 square pyramids and corners with two equivalent SeRbTh4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Th4+ atoms. In the seventh Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with three SeRb2Th3 square pyramids, corners with two equivalent SeRbTh3 tetrahedra, corners with two equivalent SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRbTh3 tetrahedra, and a faceface with one SeRb2Th3 square pyramid. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the ninth Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with two SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, and edges with two equivalent SeRbTh4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with three SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, an edgeedge with one SeRbTh4 trigonal bipyramid, an edgeedge with one SeTh4 trigonal pyramid, and a faceface with one SeRbTh4 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Th4+ atoms. In the twelfth Se2- site, Se2- is bonded to one Rb1+ and three Th4+ atoms to form distorted SeRbTh3 tetrahedra that share corners with two equivalent SeRb2Th3 square pyramids, corners with two equivalent SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two SeRbTh4 trigonal bipyramids. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with two equivalent SeRb2Th3 square pyramids, corners with four SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two equivalent SeTh4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiRh by Materials Project

ThRhSi 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 equivalent Rh and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Rh6 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.21 Å) Th–Rh bond lengths. There are four shorter (3.16 Å) and two longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.13 Å) and four longer (3.21 Å) Rh–Th bond lengths. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc(BRh)8 by Materials Project

ThSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.21 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.93 Å) and eight longer (3.17 Å) Sc–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.17 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.83 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTh(BRh)8 by Materials Project

ThLu(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Lu–B bond lengths. There are two 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 Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.31 Å. There are two 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 Lu, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThReB4 by Materials Project

ThReB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to four equivalent Re and fourteen B atoms. There are two shorter (3.05 Å) and two longer (3.19 Å) Th–Re bond lengths. There are a spread of Th–B bond distances ranging from 2.76–2.86 Å. Re is bonded in a 10-coordinate geometry to four equivalent Th, one Re, and ten B atoms. The Re–Re bond length is 2.73 Å. There are a spread of Re–B bond distances ranging from 2.35–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to four equivalent Th, two equivalent Re, and three B atoms. There is one shorter (1.76 Å) and two longer (1.88 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Th, two equivalent Re, and three B atoms. The B–B bond length is 1.92 Å. In the third B site, B is bonded in a 3-coordinate geometry to two equivalent Th, four equivalent Re, and three B atoms. The B–B bond length is 1.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe4Co by Materials Project

ThFe4Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Fe and three equivalent Co atoms. There are a spread of Th–Fe bond distances ranging from 2.92–3.25 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Th–Co bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th, six Fe, and three equivalent Co atoms to form distorted FeTh3Fe6Co3 cuboctahedra that share corners with nine equivalent CoTh3Fe9 cuboctahedra, corners with twelve FeTh4Fe6Co2 cuboctahedra, edges with six equivalent FeTh3Fe6Co3 cuboctahedra, faces with three equivalent CoTh3Fe9 cuboctahedra, and faces with twenty FeTh3Fe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh3Fe6Co3 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. There are three shorter (2.53 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form distorted FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh4Fe6Co2 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. Both Fe–Co bond lengths are 2.50 Å. Co is bonded to three equivalent Th and nine Fe atoms to form distorted CoTh3Fe9 cuboctahedra that share corners with twenty-one FeTh3Fe6Co3 cuboctahedra, edges with six equivalent CoTh3Fe9 cuboctahedra, faces with two equivalent CoTh3Fe9 cuboctahedra, and faces with twenty-one FeTh3Fe6Co3 cuboctahedra.

36 MATERIALS SCIENCE↗