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DOE OSTI2020

Materials Data on ThH4(C2O5)2 by Materials Project

ThH4(C2O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ThH4(C2O5)2 sheets oriented in the (1, 0, 0) direction. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.49–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.

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Materials Data on ThWO3 by Materials Project

ThWO3 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 WO6 octahedra. All Th–O bond lengths are 2.92 Å. W2+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent W2+ atoms.

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Materials Data on CaThV2O8 by Materials Project

CaThV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.56 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.49 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one V5+ atom.

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Materials Data on Th2C3 by Materials Project

Th2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to nine equivalent C+2.67- atoms. There are a spread of Th–C bond distances ranging from 2.59–2.92 Å. C+2.67- is bonded to six equivalent Th4+ and one C+2.67- atom to form a mixture of distorted edge, face, and corner-sharing CTh6C trigonal bipyramids. The C–C bond length is 1.41 Å.

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Materials Data on ThTc2 by Materials Project

ThTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Th–Tc bond distances ranging from 3.11–3.42 Å. There are two inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Th4+ and six equivalent Tc2- atoms to form a mixture of corner, edge, and face-sharing TcTh6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.89 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Th4+ and six Tc2- atoms to form a mixture of corner, edge, and face-sharing TcTh6Tc6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.68 Å) Tc–Tc bond lengths.

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Materials Data on Nd2ThS5 by Materials Project

ThNd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.91 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form distorted SNd2Th2 trigonal pyramids that share corners with six SNd4Th square pyramids, corners with two equivalent SNd4Th trigonal bipyramids, corners with six equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, and an edgeedge with one SNd2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th trigonal bipyramids that share corners with six SNd4Th square pyramids, corners with four equivalent SNd4Th trigonal bipyramids, corners with four equivalent SNd2Th2 trigonal pyramids, edges with six SNd4Th square pyramids, and edges with four equivalent SNd2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form SNd4Th square pyramids that share corners with four equivalent SNd4Th square pyramids, corners with five equivalent SNd4Th trigonal bipyramids, corners with eight equivalent SNd2Th2 trigonal pyramids, edges with three SNd4Th square pyramids, edges with two equivalent SNd4Th trigonal bipyramids, edges with two equivalent SNd2Th2 trigonal pyramids, and a faceface with one SNd4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Nd3+ atoms to form distorted SNd4Th square pyramids that share corners with eight SNd4Th square pyramids, a cornercorner with one SNd4Th trigonal bipyramid, corners with four equivalent SNd2Th2 trigonal pyramids, an edgeedge with one SNd4Th square pyramid, edges with four equivalent SNd4Th trigonal bipyramids, edges with four equivalent SNd2Th2 trigonal pyramids, and a faceface with one SNd4Th square pyramid.

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Materials Data on ThP2 by Materials Project

PPTh is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Th–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing PTh5 trigonal bipyramids. In the second P2- site, P2- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent P2- atoms. Both P–P bond lengths are 2.40 Å.

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Materials Data on K2Th(AsO4)2 by Materials Project

K2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.28 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one As5+ atom.

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Materials Data on ThTlF5 by Materials Project

ThTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.48 Å. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–2.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Th4+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.

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Materials Data on Th2Si3Ni by Materials Project

Th2NiSi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th4+ is bonded in a distorted q4 geometry to nine Si4- atoms. There are three shorter (3.09 Å) and six longer (3.15 Å) Th–Si bond lengths. Ni4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.36 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.36 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+ and three equivalent Ni4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+ and three equivalent Si4- atoms.

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Materials Data on ThB2Rh2C by Materials Project

ThRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Th–C bond lengths are 2.75 Å. Rh3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.21 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh3+ and one C4- atom. The B–C bond length is 1.52 Å. C4- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B3- atoms.

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Materials Data on LaThN2 by Materials Project

ThLaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Th–N bond lengths are 2.54 Å. La2+ is bonded to six equivalent N3- atoms to form LaN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All La–N bond lengths are 2.71 Å. N3- is bonded to three equivalent Th4+ and three equivalent La2+ atoms to form a mixture of edge and corner-sharing NLa3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on CsTh2(PO4)3 by Materials Project

CsTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.58 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom.

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Materials Data on SmThB12 by Materials Project

ThSmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th4+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Th–B bond lengths are 3.02 Å. Sm2+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.02 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Th4+, two equivalent Sm2+, and five equivalent B+0.50- atoms. There is one shorter (1.63 Å) and four longer (1.76 Å) B–B bond length.

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Materials Data on Pr2ThS5 by Materials Project

ThPr2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.92 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.12 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Pr3+ atoms to form distorted SPr2Th2 trigonal pyramids that share corners with six SPr4Th square pyramids, corners with two equivalent SPr4Th trigonal bipyramids, corners with six equivalent SPr2Th2 trigonal pyramids, edges with three SPr4Th square pyramids, edges with two equivalent SPr4Th trigonal bipyramids, and an edgeedge with one SPr2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form distorted SPr4Th trigonal bipyramids that share corners with six SPr4Th square pyramids, corners with four equivalent SPr4Th trigonal bipyramids, corners with four equivalent SPr2Th2 trigonal pyramids, edges with six SPr4Th square pyramids, and edges with four equivalent SPr2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form SPr4Th square pyramids that share corners with four equivalent SPr4Th square pyramids, corners with five equivalent SPr4Th trigonal bipyramids, corners with eight equivalent SPr2Th2 trigonal pyramids, edges with three SPr4Th square pyramids, edges with two equivalent SPr4Th trigonal bipyramids, edges with two equivalent SPr2Th2 trigonal pyramids, and a faceface with one SPr4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form distorted SPr4Th square pyramids that share corners with eight SPr4Th square pyramids, a cornercorner with one SPr4Th trigonal bipyramid, corners with four equivalent SPr2Th2 trigonal pyramids, an edgeedge with one SPr4Th square pyramid, edges with four equivalent SPr4Th trigonal bipyramids, edges with four equivalent SPr2Th2 trigonal pyramids, and a faceface with one SPr4Th square pyramid.

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Materials Data on La2ThS5 by Materials Project

ThLa2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.75–2.91 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form distorted SLa2Th2 trigonal pyramids that share corners with six SLa4Th square pyramids, corners with two equivalent SLa4Th trigonal bipyramids, corners with six equivalent SLa2Th2 trigonal pyramids, edges with three SLa4Th square pyramids, edges with two equivalent SLa4Th trigonal bipyramids, and an edgeedge with one SLa2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form distorted SLa4Th trigonal bipyramids that share corners with six SLa4Th square pyramids, corners with four equivalent SLa4Th trigonal bipyramids, corners with four equivalent SLa2Th2 trigonal pyramids, edges with six SLa4Th square pyramids, and edges with four equivalent SLa2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form SLa4Th square pyramids that share corners with four equivalent SLa4Th square pyramids, corners with five equivalent SLa4Th trigonal bipyramids, corners with eight equivalent SLa2Th2 trigonal pyramids, edges with three SLa4Th square pyramids, edges with two equivalent SLa4Th trigonal bipyramids, edges with two equivalent SLa2Th2 trigonal pyramids, and a faceface with one SLa4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form distorted SLa4Th square pyramids that share corners with eight SLa4Th square pyramids, a cornercorner with one SLa4Th trigonal bipyramid, corners with four equivalent SLa2Th2 trigonal pyramids, an edgeedge with one SLa4Th square pyramid, edges with four equivalent SLa4Th trigonal bipyramids, edges with four equivalent SLa2Th2 trigonal pyramids, and a faceface with one SLa4Th square pyramid.

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Materials Data on ThB4W by Materials Project

ThWB4 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 2.78–2.88 Å. W2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are two shorter (2.41 Å) and eight longer (2.44 Å) W–B bond lengths. 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 W2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent W2+, and three B+1.50- atoms. The B–B bond length is 1.92 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent W2+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.

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Materials Data on ThPbI12 by Materials Project

ThI6PbI6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one PbI6 sheet oriented in the (0, 0, 1) direction and one ThI6 sheet oriented in the (0, 0, 1) direction. In the PbI6 sheet, Pb2+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Pb–I bond distances ranging from 3.04–3.93 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two I+0.50- atoms. There are one shorter (2.96 Å) and one longer (3.33 Å) I–I bond lengths. In the second I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent I+0.50- atoms. Both I–I bond lengths are 3.47 Å. In the third I+0.50- site, I+0.50- is bonded in a linear geometry to two equivalent I+0.50- atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 1-coordinate geometry to one Pb2+ and two I+0.50- atoms. The I–I bond length is 2.78 Å. In the ThI6 sheet, Th4+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Th–I bond distances ranging from 2.96–3.56 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a single-bond geometry to one Th4+ atom. In the second I+0.50- site, I+0.50- is bonded in a distorted linear geometry to two equivalent I+0.50- atoms. Both I–I bond lengths are 3.01 Å. In the third I+0.50- site, I+0.50- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two I+0.50- atoms. The I–I bond length is 3.23 Å.

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