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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.

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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.

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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.

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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.

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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.

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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°.

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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.

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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.

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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.

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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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Materials Data on Th10N9F13 by Materials Project

Th10N9F13 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. All Th–F bond lengths are 2.68 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.63 Å) and two longer (2.71 Å) Th–F bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with two equivalent FTh4F2 tetrahedra, corners with four equivalent NTh4 tetrahedra, an edgeedge with one FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with four equivalent NTh4 tetrahedra, corners with four equivalent FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the fourth N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to four Th4+ and four F1- atoms. All N–F bond lengths are 2.53 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ and two equivalent F1- atoms. Both F–F bond lengths are 2.55 Å. In the second F1- site, F1- is bonded to four Th4+ and two equivalent F1- atoms to form distorted FTh4F2 tetrahedra that share corners with six NTh4 tetrahedra, corners with six FTh4F2 tetrahedra, an edgeedge with one NTh4 tetrahedra, edges with two equivalent FTh4F2 tetrahedra, and a faceface with one FTh4F4 tetrahedra. Both F–F bond lengths are 2.47 Å. In the third F1- site, F1- is bonded to four Th4+ and four F1- atoms to form FTh4F4 tetrahedra that share corners with eight equivalent FTh4F2 tetrahedra, edges with four equivalent FTh4F4 tetrahedra, and faces with two equivalent FTh4F2 tetrahedra. All F–F bond lengths are 2.53 Å. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) F–F bond lengths. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

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Materials Data on Th2Ni7 by Materials Project

Th2Ni7 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 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.34 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.82–3.24 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.87 Å. In the second Ni site, Ni is bonded to four equivalent Th and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTh4Ni8 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Th and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTh5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.56 Å. In the fourth Ni site, Ni is bonded to six equivalent Th and six equivalent Ni atoms to form NiTh6Ni6 cuboctahedra that share corners with twelve equivalent NiTh5Ni7 cuboctahedra, edges with six equivalent NiTh6Ni6 cuboctahedra, and faces with eighteen equivalent NiTh5Ni7 cuboctahedra. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms.

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Materials Data on Th3Ni by Materials Project

Th3Ni 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 eight Th and four equivalent Ni atoms to form distorted ThTh8Ni4 cuboctahedra that share corners with twelve equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with ten equivalent ThTh8Ni4 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.39 Å) Th–Th bond lengths. All Th–Ni bond lengths are 3.39 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Ni atoms. All Th–Ni bond lengths are 3.28 Å. Ni is bonded to twelve Th atoms to form NiTh12 cuboctahedra that share corners with four equivalent NiTh12 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, edges with sixteen equivalent ThTh8Ni4 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with eight equivalent ThTh8Ni4 cuboctahedra.

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Materials Data on Th3O by Materials Project

Th3O 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 eight Th and four equivalent O atoms. There are four shorter (3.19 Å) and four longer (3.39 Å) Th–Th bond lengths. All Th–O bond lengths are 3.39 Å. In the second Th site, Th is bonded in a square co-planar geometry to eight equivalent Th and four equivalent O atoms. All Th–O bond lengths are 3.19 Å. O is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing OTh12 cuboctahedra.

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Materials Data on Th5C4 by Materials Project

Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

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Materials Data on ErThFe14B by Materials Project

ThErFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. Both Th–Er bond lengths are 3.76 Å. There are a spread of Th–Fe bond distances ranging from 3.02–3.22 Å. Both Th–B bond lengths are 3.27 Å. Er is bonded in a 1-coordinate geometry to two equivalent Th, sixteen Fe, and one B atom. There are a spread of Er–Fe bond distances ranging from 3.01–3.35 Å. The Er–B bond length is 2.85 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 Er, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Er, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Th, two equivalent Er, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fourth Fe site, Fe is bonded to one Th, one Er, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeErThFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Er, and eight Fe atoms to form a mixture of corner and face-sharing FeEr2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Th, one Er, and six Fe atoms.

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Materials Data on Th3Hg by Materials Project

Th3Hg 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 eight Th and four equivalent Hg atoms to form distorted ThTh8Hg4 cuboctahedra that share corners with twelve equivalent ThTh8Hg4 cuboctahedra, edges with eight equivalent ThTh8Hg4 cuboctahedra, edges with eight equivalent HgTh12 cuboctahedra, faces with four equivalent HgTh12 cuboctahedra, and faces with ten equivalent ThTh8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.51 Å) Th–Th bond lengths. All Th–Hg bond lengths are 3.51 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Hg atoms. All Th–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Th atoms to form HgTh12 cuboctahedra that share corners with four equivalent HgTh12 cuboctahedra, edges with eight equivalent HgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Hg4 cuboctahedra, faces with four equivalent HgTh12 cuboctahedra, and faces with eight equivalent ThTh8Hg4 cuboctahedra.

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Materials Data on Th3Se3O16 by Materials Project

Th3Se3O16 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 O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Th–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Th atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom.

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