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DOE OSTI2020

Materials Data on Th7Te12 by Materials Project

Th7Te12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.17–3.37 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.14–3.43 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Te atoms. There are three shorter (3.16 Å) and six longer (3.48 Å) Th–Te bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded to four Th atoms to form TeTh4 tetrahedra that share corners with four equivalent TeTh4 tetrahedra, corners with nine TeTh5 trigonal bipyramids, and edges with eight TeTh5 trigonal bipyramids. In the second Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with five equivalent TeTh4 tetrahedra, corners with ten TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the third Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with thirteen TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the fourth Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with eleven TeTh5 trigonal bipyramids, edges with four equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThFe14B by Materials Project

ThYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Y, sixteen Fe, and one B atom. The Th–Th bond length is 3.56 Å. Both Th–Y bond lengths are 3.80 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.37 Å. The Th–B bond length is 2.89 Å. Y is bonded in a 12-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.23 Å. Both Y–B bond lengths are 3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. The Fe–B bond length is 2.09 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Th, one Y, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeYTh2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Y, and eight Fe atoms to form a mixture of corner and face-sharing FeY2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(FeNi)5 by Materials Project

Th2(FeNi)5 crystallizes in the orthorhombic Pmmm 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 Fe and twelve Ni atoms. There are four shorter (2.91 Å) and two longer (2.92 Å) Th–Fe bond lengths. There are eight shorter (3.20 Å) and four longer (3.22 Å) Th–Ni bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Ni atoms. There are a spread of Th–Fe bond distances ranging from 2.87–3.22 Å. All Th–Ni bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Th, two equivalent Fe, and four equivalent Ni atoms. Both Fe–Fe bond lengths are 2.44 Å. All Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Th and six Ni atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Ni bond lengths. In the third Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form distorted FeTh4Fe4Ni4 cuboctahedra that share corners with four equivalent FeTh4Fe4Ni4 cuboctahedra, corners with twelve NiTh4Fe5Ni3 cuboctahedra, edges with two equivalent FeTh4Fe4Ni4 cuboctahedra, edges with eight equivalent NiTh4Fe5Ni3 cuboctahedra, faces with two equivalent FeTh4Fe4Ni4 cuboctahedra, and faces with eight equivalent NiTh4Fe5Ni3 cuboctahedra. All Fe–Ni bond lengths are 2.51 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form distorted NiTh4Fe4Ni4 cuboctahedra that share corners with four equivalent FeTh4Fe4Ni4 cuboctahedra, corners with twelve NiTh4Fe5Ni3 cuboctahedra, edges with ten NiTh4Fe5Ni3 cuboctahedra, and faces with ten NiTh4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four Th, five Fe, and three Ni atoms to form distorted NiTh4Fe5Ni3 cuboctahedra that share corners with two equivalent FeTh4Fe4Ni4 cuboctahedra, corners with fourteen NiTh4Fe4Ni4 cuboctahedra, edges with two equivalent FeTh4Fe4Ni4 cuboctahedra, edges with eight NiTh4Fe4Ni4 cuboctahedra, faces with two equivalent FeTh4Fe4Ni4 cuboctahedra, and faces with eight NiTh4Fe4Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KThN5O17 by Materials Project

KThN5O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.86–3.32 Å. Th is bonded in a distorted cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.35–2.68 Å. There are five 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 1.24–1.29 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. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the fourth 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. In the fifth 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 seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Th atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Th and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one K and one Th atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Th and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one K and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThFe14B by Materials Project

ThDyFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Dy, sixteen Fe, and one B atom. The Th–Th bond length is 3.57 Å. Both Th–Dy bond lengths are 3.79 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.36 Å. The Th–B bond length is 2.88 Å. Dy is bonded in a 10-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.23 Å. Both Dy–B bond lengths are 3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.75 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Dy, seven Fe, and one B atom. There are one shorter (2.55 Å) and one longer (2.58 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded to two equivalent Th, two equivalent Dy, and eight Fe atoms to form FeDy2Th2Fe8 cuboctahedra that share corners with twelve FeDy2Th2Fe8 cuboctahedra and faces with four equivalent FeDyTh2Fe9 cuboctahedra. In the sixth Fe site, Fe is bonded to two equivalent Th, one Dy, and nine Fe atoms to form distorted FeDyTh2Fe9 cuboctahedra that share corners with eight FeDy2Th2Fe8 cuboctahedra, an edgeedge with one FeDyTh2Fe9 cuboctahedra, and faces with four FeDy2Th2Fe8 cuboctahedra. The Fe–Fe bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to one Th, two equivalent Dy, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7S12 by Materials Project

Th7S12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (2.79 Å) and six longer (3.08 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Th–S bond distances ranging from 2.81–3.01 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Th–S bond distances ranging from 2.76–3.01 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form distorted STh5 trigonal bipyramids that share corners with five equivalent STh4 tetrahedra, corners with ten STh5 trigonal bipyramids, edges with two equivalent STh4 tetrahedra, and edges with eight STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent STh4 tetrahedra, corners with thirteen STh5 trigonal bipyramids, edges with two equivalent STh4 tetrahedra, and edges with eight STh5 trigonal bipyramids. In the third S site, S is bonded to four Th atoms to form STh4 tetrahedra that share corners with four equivalent STh4 tetrahedra, corners with nine STh5 trigonal bipyramids, and edges with eight STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent STh4 tetrahedra, corners with eleven STh5 trigonal bipyramids, edges with four equivalent STh4 tetrahedra, and edges with eight STh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The solubility of thorium in carbonate-bearing solutions at hydrothermal conditions

Thorium mineralization is frequently hosted in carbonate-bearing rocks, and thorium commonly substitutes into the structures of carbonate-bearing minerals that have precipitated from or been modified by hydrothermal fluids. Given this common association, it is reasonable to consider the hypothesis that the presence of carbonate ligands in hydrothermal solutions promotes the transport of Th through the formation of stable aqueous complexes. Our ability to evaluate this hypothesis, however, is hindered by the lack of experimental data for Th-carbonate species at conditions beyond ambient. The low-temperature data indicate that carbonate is a strong complexing agent for Th. In this contribution, we investigate the solubility of Th in carbonate-bearing fluids relevant to natural systems (0.05–0.5 m NaHCO 3 /Na 2 CO 3 ; pH T ~ 7.8–9.8) at elevated temperature (175–250 °C). We demonstrate that, in contrast to the behavior of Th at low temperature, the stability of Th-carbonate complexes is not sufficient for them to predominate at these conditions. Instead, the solubility of Th is governed by hydrolysis reactions. Under the experimental conditions investigated, the predominant hydroxyl complexes are Th(OH) 4 0 and Th(OH) 5 -. Furthermore, thermodynamic formation constants were derived for these species at the temperatures considered in our experiments (log β 4 = 43.34 and 44.31 at 175 and 200 °C, respectively, and log β 5 = 46.15 and 47.9 at 225 and 250 °C, respectively) to permit forward modeling of Th mobility in natural systems. Our study indicates that carbonate ions are unlikely to play a role in transporting Th in hydrothermal fluids. Summarizing the results of this study and our previous studies of the solubility of Th in hydrothermal fluids, we conclude that SO 4 2- is the primary ligand responsible for the hydrothermal transport of Th.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 1-coordinate geometry to four equivalent Th and three equivalent Si atoms. All Th–Th bond lengths are 3.78 Å. There are one shorter (2.77 Å) and two longer (2.97 Å) Th–Si bond lengths. In the second Th site, Th is bonded in a distorted q6 geometry to ten Th atoms. Both Th–Th bond lengths are 3.41 Å. Si is bonded in a 4-coordinate geometry to three equivalent Th and one Si atom. The Si–Si bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTl by Materials Project

ThTl crystallizes in the orthorhombic Pbcm 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 six Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.35–3.44 Å. In the second Th site, Th is bonded to seven Tl atoms to form a mixture of distorted edge, face, and corner-sharing ThTl7 pentagonal bipyramids. There are a spread of Th–Tl bond distances ranging from 3.17–3.55 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.31–3.44 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Th and four Tl atoms. There are two shorter (3.22 Å) and two longer (3.29 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Th atoms. In the third Tl site, Tl is bonded in a 7-coordinate geometry to seven Th and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThInNi by Materials Project

ThNiIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Th–Ni bond lengths. There are two shorter (3.25 Å) and four longer (3.38 Å) Th–In bond lengths. In the second Th site, Th is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are a spread of Th–Ni bond distances ranging from 3.03–3.07 Å. There are a spread of Th–In bond distances ranging from 3.25–3.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Th and three In atoms. There are one shorter (2.84 Å) and two longer (2.85 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Th and six In atoms. All Ni–In bond lengths are 2.75 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to six Th, four Ni, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Th, four Ni, and two In atoms. The In–In bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2FeSi3 by Materials Project

Th2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Fe and eight Si atoms to form a mixture of face and edge-sharing ThFe4Si8 cuboctahedra. All Th–Fe bond lengths are 3.12 Å. There are a spread of Th–Si bond distances ranging from 3.04–3.17 Å. In the second Th site, Th is bonded to two equivalent Fe and ten Si atoms to form a mixture of face and edge-sharing ThFe2Si10 cuboctahedra. Both Th–Fe bond lengths are 3.05 Å. There are a spread of Th–Si bond distances ranging from 3.13–3.26 Å. Fe is bonded in a 3-coordinate geometry to six Th and three Si atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) Fe–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Th, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to six Th, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Th and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Al43Mo4 by Materials Project

Th6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to one Th, one Mo, and fifteen Al atoms. The Th–Th bond length is 3.48 Å. The Th–Mo bond length is 3.58 Å. There are a spread of Th–Al bond distances ranging from 3.11–3.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Th and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.74 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Th, two Mo, and three equivalent Al atoms. There are one shorter (2.82 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to four equivalent Th and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.89 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and two Al atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Th and nine Al atoms to form a mixture of face and corner-sharing AlTh3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6OF24 by Materials Project

Th6OF24 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Th–F bond distances ranging from 2.33–2.39 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.58 Å. There are four shorter (2.35 Å) and four longer (2.38 Å) Th–F bond lengths. O is bonded in a linear geometry to two equivalent Th atoms. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Th atoms. In the third F site, F is bonded in a linear geometry to two Th atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Mn23H16 by Materials Project

Th6Mn23H16 crystallizes in the tetragonal P4_2/mnm 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 six H atoms. There are four shorter (2.36 Å) and two longer (2.58 Å) Th–H bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Th–H bond distances ranging from 2.34–2.48 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Th–H bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–H bond length. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent H atoms. All Mn–H bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent H atoms. Both Mn–H bond lengths are 2.14 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.80 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.69 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to two Th and three Mn atoms. In the second H site, H is bonded to two Th and four Mn atoms to form distorted HTh2Mn4 octahedra that share corners with two equivalent HTh2Mn4 octahedra, corners with eight equivalent HTh3Mn tetrahedra, and edges with two equivalent HTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H site, H is bonded to three Th and one Mn atom to form HTh3Mn tetrahedra that share corners with four equivalent HTh2Mn4 octahedra, corners with three equivalent HTh3Mn tetrahedra, and edges with three equivalent HTh3Mn tetrahedra. The corner-sharing octahedra tilt angles range from 34–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTh3 by Materials Project

SrTh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Th atoms to form SrTh12 cuboctahedra that share corners with six equivalent SrTh12 cuboctahedra, corners with twelve equivalent ThSr4Th8 cuboctahedra, edges with eighteen ThSr4Th8 cuboctahedra, faces with eight equivalent SrTh12 cuboctahedra, and faces with twelve ThSr4Th8 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.71 Å) Sr–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Sr and eight equivalent Th atoms to form distorted ThSr4Th8 cuboctahedra that share corners with four equivalent SrTh12 cuboctahedra, corners with fourteen ThSr4Th8 cuboctahedra, edges with six equivalent SrTh12 cuboctahedra, edges with twelve equivalent ThSr4Th8 cuboctahedra, faces with four equivalent SrTh12 cuboctahedra, and faces with sixteen ThSr4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.56–3.82 Å. In the second Th site, Th is bonded to four equivalent Sr and eight Th atoms to form distorted ThSr4Th8 cuboctahedra that share corners with four equivalent SrTh12 cuboctahedra, corners with fourteen ThSr4Th8 cuboctahedra, edges with six equivalent SrTh12 cuboctahedra, edges with twelve ThSr4Th8 cuboctahedra, faces with four equivalent SrTh12 cuboctahedra, and faces with sixteen ThSr4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.56–3.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Mg by Materials Project

MgTh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Th atoms to form MgTh12 cuboctahedra that share corners with four equivalent MgTh12 cuboctahedra, corners with eight equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.53 Å) Mg–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Mg and eight equivalent Th atoms to form ThTh8Mg4 cuboctahedra that share corners with four equivalent ThTh8Mg4 cuboctahedra, corners with eight equivalent MgTh12 cuboctahedra, edges with twenty-four ThTh8Mg4 cuboctahedra, faces with six equivalent MgTh12 cuboctahedra, and faces with twelve ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.53 Å. In the second Th site, Th is bonded to four equivalent Mg and eight Th atoms to form ThTh8Mg4 cuboctahedra that share corners with twelve equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAlCo by Materials Project

ThCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Al atoms. Both Th–Co bond lengths are 2.71 Å. Both Th–Al bond lengths are 3.04 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to two equivalent Co and six Al atoms. Both Th–Co bond lengths are 3.46 Å. There are two shorter (3.17 Å) and four longer (3.22 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four equivalent Th, two equivalent Co, and two equivalent Al atoms. Both Co–Co bond lengths are 2.54 Å. Both Co–Al bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Th, one Co, and four Al atoms. There are two shorter (2.43 Å) and two longer (2.61 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to two equivalent Th and six Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to four Th, two equivalent Co, and one Al atom. The Al–Al bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe7 by Materials Project

Th2Fe7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.94–3.18 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.35 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. All Fe–Fe bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.51 Å) and three longer (2.52 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh5Fe7 cuboctahedra, edges with ten FeTh5Fe7 cuboctahedra, and faces with ten FeTh4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fifth Fe site, Fe is bonded to five Th and seven Fe atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with seventeen FeTh6Fe6 cuboctahedra, edges with eight FeTh4Fe8 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths.

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