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DOE OSTI2020

Materials Data on ThSbRh by Materials Project

ThRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded to four equivalent Rh and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing ThSb6Rh4 tetrahedra. All Th–Rh bond lengths are 2.91 Å. All Th–Sb bond lengths are 3.36 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.91 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Th and four equivalent Rh atoms.

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DOE OSTI2020

Materials Data on ThGe2 by Materials Project

ThGe2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Th–Ge bond distances ranging from 3.07–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ge atoms.

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DOE OSTI2020

Materials Data on ThSnPt by Materials Project

ThPtSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded to four equivalent Pt and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing ThSn6Pt4 tetrahedra. All Th–Pt bond lengths are 2.95 Å. All Th–Sn bond lengths are 3.41 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.95 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Th and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Co3Sb4 by Materials Project

Th3Co3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sb atoms. All Th–Co bond lengths are 2.94 Å. There are four shorter (3.29 Å) and four longer (3.36 Å) Th–Sb bond lengths. Co is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sb atoms. All Co–Sb bond lengths are 2.67 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNiSn by Materials Project

ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Th–Ni bond lengths are 2.85 Å. All Th–Sn bond lengths are 3.29 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.85 Å. Sn is bonded in a distorted q6 geometry to six equivalent Th and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2AlH4 by Materials Project

Th2AlH4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Al and eight equivalent H atoms. All Th–Al bond lengths are 3.29 Å. There are a spread of Th–H bond distances ranging from 2.32–2.46 Å. Al is bonded in a 8-coordinate geometry to eight equivalent Th atoms. H is bonded to four equivalent Th atoms to form a mixture of face, edge, and corner-sharing HTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2BiN2 by Materials Project

Th2BiN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent N atoms. All Th–Bi bond lengths are 3.75 Å. All Th–N bond lengths are 2.34 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Th atoms. N is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl3Ni2 by Materials Project

ThNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Al atoms. All Th–Ni bond lengths are 3.07 Å. All Th–Al bond lengths are 3.35 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a 12-coordinate geometry to four equivalent Th and four equivalent Ni atoms.

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DOE OSTI2020

Materials Data on Th2Al7 by Materials Project

Th2Al7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to fourteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.26–3.37 Å. There are three inequivalent Al sites. In the first 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 2.64–2.91 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Th and six Al atoms. Both Al–Al bond lengths are 2.95 Å. In the third Al site, Al is bonded in a distorted q6 geometry to four equivalent Th and seven Al atoms. Both Al–Al bond lengths are 2.94 Å.

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DOE OSTI2020

Materials Data on Th3Sn13Rh4 by Materials Project

Th3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Th–Rh bond lengths are 3.47 Å. There are eight shorter (3.43 Å) and four longer (3.46 Å) Th–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 3.37 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

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DOE OSTI2020

Materials Data on ThMn12 by Materials Project

ThMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Th–Mn bond distances ranging from 3.06–3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.60 Å. In the second Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.76 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. There are one shorter (2.22 Å) and four longer (2.83 Å) Mn–Mn bond lengths.

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Materials Data on Th6Mn23 by Materials Project

Th6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.93–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form distorted MnTh3Mn9 cuboctahedra that share corners with twelve MnTh3Mn9 cuboctahedra and faces with twelve MnTh4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.68 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to four equivalent Th and eight Mn atoms to form a mixture of corner and face-sharing MnTh4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.69 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Th and ten Mn atoms. All Mn–Mn bond lengths are 2.86 Å.

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DOE OSTI2020

Materials Data on ThB4 by Materials Project

ThB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Th–B bond distances ranging from 2.77–3.09 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal planar geometry to six equivalent Th and three B atoms. There is two shorter (1.75 Å) and one longer (1.84 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.66 Å) and four longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Th and five B atoms. Both B–B bond lengths are 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNiSn by Materials Project

ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Th–Ni bond lengths are 3.04 Å. All Th–Sn bond lengths are 3.04 Å. Ni is bonded to four equivalent Th atoms to form NiTh4 tetrahedra that share corners with four equivalent SnTh4 tetrahedra, corners with twelve equivalent NiTh4 tetrahedra, and edges with six equivalent SnTh4 tetrahedra. Sn is bonded to four equivalent Th atoms to form SnTh4 tetrahedra that share corners with four equivalent NiTh4 tetrahedra, corners with twelve equivalent SnTh4 tetrahedra, and edges with six equivalent NiTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiAu by Materials Project

ThAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Au and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Au6 cuboctahedra. All Th–Au bond lengths are 3.25 Å. All Th–Si bond lengths are 3.25 Å. Au is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Si atoms. All Au–Si bond lengths are 2.50 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGeS by Materials Project

ThGeS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent S atoms. All Th–Ge bond lengths are 3.12 Å. There are four shorter (2.92 Å) and one longer (2.96 Å) Th–S bond lengths. Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.81 Å. S is bonded to five equivalent Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh9O20 by Materials Project

Th9CeO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.43 Å) and one longer (2.44 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.44 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.42 Å) and seven longer (2.43 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.44 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.43 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

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DOE OSTI2020

Materials Data on ThInAg2 by Materials Project

ThAg2In is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. There are a spread of Th–Ag bond distances ranging from 3.13–3.17 Å. There are two shorter (3.61 Å) and four longer (3.65 Å) Th–In bond lengths. Ag is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent In atoms. There are three shorter (3.14 Å) and one longer (3.17 Å) Ag–In bond lengths. In is bonded in a distorted body-centered cubic geometry to six equivalent Th and eight equivalent Ag atoms.

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