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Materials Data on ThV2SeO9 by Materials Project

ThV2SeO9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.60 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.97 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.

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Materials Data on ThUP4H4(CO8)2 by Materials Project

UThP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.64 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom.

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Materials Data on ThU(MnSi)4 by Materials Project

UTh(MnSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.05 Å. Th4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.08 Å. Mn2+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

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Materials Data on ThCuO3 by Materials Project

ThCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Th–O bond lengths are 2.74 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Cu2+ atoms.

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Materials Data on ThCoSi2 by Materials Project

ThCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.10–3.20 Å. Co4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Co4+ atoms.

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Materials Data on ThTaN3 by Materials Project

ThTaN3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.37–2.96 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. All Ta–N bond lengths are 2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms.

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Materials Data on ThBeO3 by Materials Project

BeThO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.83 Å. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Th–O bond lengths are 2.59 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Th4+ atoms.

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Materials Data on ThN3F7 by Materials Project

ThNF6FN2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four azane;hydrofluoride molecules and two ThNF6 ribbons oriented in the (1, 0, 0) direction. In each ThNF6 ribbon, Th4+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Th–F bond distances ranging from 2.16–2.39 Å. N1+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.31 Å) and two longer (1.94 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one N1+ atom.

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Materials Data on ThV2PbO8 by Materials Project

ThV2PbO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.48 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO8 hexagonal bipyramids. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share edges with two equivalent PbO8 hexagonal bipyramids. All V–O bond lengths are 1.75 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent VO4 tetrahedra and edges with two equivalent VO4 tetrahedra. There are four shorter (2.52 Å) and four longer (2.65 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.

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Materials Data on K2ThF6 by Materials Project

K2ThF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.82 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.28 Å) and four longer (2.46 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra.

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Materials Data on Na2ThTi3O9 by Materials Project

Na2ThTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent ThO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.88 Å. Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent ThO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.62 Å) and six longer (2.75 Å) Th–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent ThO12 cuboctahedra, and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 1.95 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent ThO12 cuboctahedra, and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Th4+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Th4+, and two equivalent Ti4+ atoms.

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Materials Data on Cs(ThSe3)2 by Materials Project

Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se+1.50- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.79 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids.

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Materials Data on Na4Th(WO4)4 by Materials Project

Na4Th(WO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent WO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.78–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom.

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Materials Data on ThU2S5 by Materials Project

U2ThS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.65–2.88 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.82–3.02 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.02 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U3+ and one Th4+ atom to form distorted SThU3 trigonal pyramids that share corners with six STh2U3 square pyramids, corners with two equivalent STh2U3 trigonal bipyramids, corners with six SThU3 trigonal pyramids, edges with three STh2U3 square pyramids, edges with two equivalent STh2U3 trigonal bipyramids, and an edgeedge with one SThU3 trigonal pyramid. In the second S2- site, S2- is bonded to three U3+ and one Th4+ atom to form distorted SThU3 trigonal pyramids that share corners with six STh2U3 square pyramids, corners with two equivalent STh2U3 trigonal bipyramids, corners with six SThU3 trigonal pyramids, edges with three STh2U3 square pyramids, edges with two equivalent STh2U3 trigonal bipyramids, and an edgeedge with one SThU3 trigonal pyramid. In the third S2- site, S2- is bonded to three U3+ and two equivalent Th4+ atoms to form distorted STh2U3 square pyramids that share corners with eight STh2U3 square pyramids, a cornercorner with one STh2U3 trigonal bipyramid, corners with four SThU3 trigonal pyramids, an edgeedge with one STh2U3 square pyramid, edges with four equivalent STh2U3 trigonal bipyramids, edges with four SThU3 trigonal pyramids, and a faceface with one STh2U3 square pyramid. In the fourth S2- site, S2- is bonded to three U3+ and two equivalent Th4+ atoms to form distorted STh2U3 trigonal bipyramids that share corners with six STh2U3 square pyramids, corners with four equivalent STh2U3 trigonal bipyramids, corners with four SThU3 trigonal pyramids, edges with six STh2U3 square pyramids, and edges with four SThU3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three U3+ and two equivalent Th4+ atoms to form STh2U3 square pyramids that share corners with four equivalent STh2U3 square pyramids, corners with five equivalent STh2U3 trigonal bipyramids, corners with eight SThU3 trigonal pyramids, edges with three STh2U3 square pyramids, edges with two equivalent STh2U3 trigonal bipyramids, edges with two SThU3 trigonal pyramids, and a faceface with one STh2U3 square pyramid.

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Materials Data on SrTh(PS4)2 by Materials Project

SrTh(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sr2+ is bonded to eight S2- atoms to form distorted SrS8 hexagonal bipyramids that share edges with two equivalent SrS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.13 Å) and four longer (3.18 Å) Sr–S bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Th–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SrS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+, one Th4+, and one P5+ atom.

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Materials Data on ThN2 by Materials Project

ThN2 is Fluorite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent N2- atoms. There are six shorter (2.46 Å) and two longer (2.47 Å) Th–N bond lengths. N2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing NTh4 tetrahedra.

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Materials Data on ThVB4 by Materials Project

ThVB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.75–2.85 Å. V2+ is bonded in a 11-coordinate geometry to one V2+ and ten B+1.50- atoms. The V–V bond length is 2.42 Å. There are a spread of V–B bond distances ranging from 2.36–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.98 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.

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Materials Data on NaTh3F13 by Materials Project

NaTh3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to four F1- atoms to form distorted corner-sharing NaF4 trigonal pyramids. There are one shorter (2.02 Å) and three longer (2.56 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.64 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Th4+ atoms.

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