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DOE OSTI2020

Materials Data on KThCuS3 by Materials Project

KThCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.78 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent ThS6 octahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.79 Å) and two longer (2.80 Å) Th–S bond lengths. 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 (2.32 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms.

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Materials Data on Th3P4 by Materials Project

Th3P4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent P3- atoms to form a mixture of distorted edge, corner, and face-sharing ThP8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.03 Å) Th–P bond lengths. P3- is bonded to six equivalent Th4+ atoms to form a mixture of distorted edge, corner, and face-sharing PTh6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

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Materials Data on Rb2ThF6 by Materials Project

Rb2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.81 Å) and six longer (3.03 Å) Rb–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 Å) and six longer (2.47 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FRb2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Th4+ atom.

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Materials Data on K2ThF6 by Materials Project

K2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.65 Å) and six longer (2.92 Å) K–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 Å) and six 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 corner and edge-sharing FK2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Th4+ atom.

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Materials Data on Th2S5 by Materials Project

Th2S5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Th–S bond distances ranging from 2.88–3.15 Å. There are three inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. In the second S+1.60- site, S+1.60- is bonded in a 6-coordinate geometry to four equivalent Th4+ and one S+1.60- atom. The S–S bond length is 2.16 Å. In the third S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

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Materials Data on ThOs2 by Materials Project

ThOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All Th–Os bond lengths are 3.21 Å. Os2- is bonded to six equivalent Th4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsTh6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å.

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Materials Data on Th2N3 by Materials Project

Th2N3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven N+2.67- atoms. There are a spread of Th–N bond distances ranging from 2.36–2.73 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six equivalent Th4+ atoms to form NTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent NTh6 octahedra, and edges with six equivalent NTh4 tetrahedra. In the second N+2.67- site, N+2.67- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent NTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent NTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°.

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Materials Data on Th2NiB10 by Materials Project

Th2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Th–B bond distances ranging from 2.91–3.00 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.17 Å. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms.

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Materials Data on ThSi by Materials Project

ThSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.05–3.21 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Th4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å.

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Materials Data on ThCrB4 by Materials Project

ThCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.72–2.83 Å. Cr2+ is bonded in a 11-coordinate geometry to one Cr2+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–B bond distances ranging from 2.34–2.37 Å. There are four 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 Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.95 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. The B–B bond length is 1.89 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms.

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Materials Data on Th2CoB10 by Materials Project

Th2CoB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Th–B bond distances ranging from 2.88–3.03 Å. Co4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are six shorter (2.11 Å) and two longer (2.14 Å) Co–B bond lengths. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Co4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Co4+, and four B+1.20- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Co4+, and four B+1.20- atoms.

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Materials Data on ThBr4 by Materials Project

ThBr4 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 Br1- atoms. There are four shorter (2.89 Å) and four longer (3.13 Å) Th–Br bond lengths. Br1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms.

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Materials Data on ThCl4 by Materials Project

ThCl4 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 Cl1- atoms. There are four shorter (2.73 Å) and four longer (2.94 Å) Th–Cl bond lengths. Cl1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms.

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Materials Data on Th2Se5 by Materials Project

Th2Se5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten Se+1.60- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.24 Å. There are three inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to four equivalent Th4+ and one Se+1.60- atom. The Se–Se bond length is 2.91 Å. In the second Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two Se+1.60- atoms. The Se–Se bond length is 2.59 Å. In the third Se+1.60- site, Se+1.60- is bonded to four equivalent Th4+ atoms to form distorted corner-sharing SeTh4 trigonal pyramids.

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Materials Data on KTh6F25 by Materials Project

KTh6F25 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.19 Å) and six longer (3.24 Å) K–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 2.34–2.55 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Th4+ atoms.

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Materials Data on K5ThF9 by Materials Project

K5ThF9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.27 Å. In the third K1+ site, K1+ is bonded to seven F1- atoms to form distorted corner-sharing KF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.06 Å. Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to six K1+ atoms to form FK6 octahedra that share corners with two equivalent FK6 octahedra, corners with two equivalent FK4Th square pyramids, an edgeedge with one FK4Th square pyramid, and faces with two equivalent FK5Th octahedra. The corner-sharing octahedral tilt angles are 40°. In the second F1- site, F1- is bonded to four K1+ and one Th4+ atom to form distorted FK4Th square pyramids that share corners with four FK6 octahedra, an edgeedge with one FK6 octahedra, and a faceface with one FK5Th octahedra. The corner-sharing octahedra tilt angles range from 38–47°. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded to five K1+ and one Th4+ atom to form distorted FK5Th octahedra that share corners with two equivalent FK4Th square pyramids, faces with two equivalent FK6 octahedra, and a faceface with one FK4Th square pyramid. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom.

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Materials Data on Cs2ThCl6 by Materials Project

Cs2ThCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent ThCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent ThCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.90 Å. Th4+ is bonded to six equivalent Cl1- atoms to form ThCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Th–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Th4+ atom.

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Materials Data on ThI4 by Materials Project

ThI4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThI4 sheet oriented in the (1, 0, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.15–3.33 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.

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