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ThBr4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (2.95 Å) and four longer (3.05 Å) Th–Br bond lengths. Br1- is bonded in a water-like geometry to two equivalent Th4+ atoms.
BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.
Rb5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.78 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.78 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P5+ atom.
ThSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.47 Å) Th–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Si4+ atom.
K5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.81 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.72 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.55 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.51 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.21 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.01 Å) and three longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Th4+, and one P5+ atom.
K3Th2Cu3S7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.61 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share a cornercorner with one ThS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Th–S bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.34 Å) and three longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ThS6 octahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent K1+, one Th4+, and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to three K1+, two equivalent Th4+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing SK3Th2Cu octahedra. The corner-sharing octahedra tilt angles range from 5–71°. In the fourth S2- site, S2- is bonded to three K1+, two equivalent Th4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SK3Th2Cu octahedra. The corner-sharing octahedra tilt angles range from 5–54°.
ThO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.43 Å. O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
ThCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Th–O bond lengths are 2.59 Å. Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.00 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to one Th4+, two equivalent Mn+3.50+, and one Cu2+ atom.
CuTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.67 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to 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 linear geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+, one Cu1+, and one P5+ atom.
Th2Ce2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.48 Å. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with two equivalent OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form OCe2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OCe2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OCe2Th2 tetrahedra.
UThO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.38 Å. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.42 Å. O2- is bonded to two equivalent U4+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh2U2 tetrahedra.
ThAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Th–As bond distances ranging from 2.99–3.17 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.92 Å. In the second As2- site, As2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing AsTh5 trigonal bipyramids.
K2ThF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.80 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FK3Th tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded to two K1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FK2Th2 tetrahedra.
Ca5ThF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.46 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.22–2.52 Å. Th4+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.70 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with thirteen FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with thirteen FCa4 tetrahedra and edges with six FCa3Th tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with ten FCa4 tetrahedra and edges with three equivalent FCa3Th tetrahedra. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with ten FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.
Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.47–2.53 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.55 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Th4+ atoms to form a mixture of edge and corner-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Th4+ atom to form a mixture of edge and corner-sharing FNa3Th tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Th4+ atom to form a mixture of edge and corner-sharing FNa3Th tetrahedra.
Ca4ThF12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.31–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.69 Å. Th4+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.63 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FCa3Th tetrahedra. In the sixth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with thirteen FCa4 tetrahedra and edges with six FCa3Th tetrahedra. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Th4+ atom.
ThCr(O5I)2 crystallizes in the orthorhombic P2_12_12_1 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 2.37–2.72 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Th4+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.60 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
ThV2O7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.67 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third 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 1.68–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.