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DOE OSTI2020

Materials Data on ThInAu2 by Materials Project

ThAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Th–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent In atoms. All Au–In bond lengths are 3.11 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

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Materials Data on ThAl2 by Materials Project

ThAl2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Al atoms to form a mixture of edge and face-sharing ThAl12 cuboctahedra. All Th–Al bond lengths are 3.29 Å. Al is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Al–Al bond lengths are 2.55 Å.

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Materials Data on ThPb by Materials Project

ThPb crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eight equivalent Pb atoms. There are four shorter (3.33 Å) and four longer (3.65 Å) Th–Pb bond lengths. Pb is bonded in a 4-coordinate geometry to eight equivalent Th atoms.

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Materials Data on ThN by Materials Project

ThN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent N atoms to form a mixture of edge and corner-sharing ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–N bond lengths are 2.59 Å. N is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing NTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on ThP by Materials Project

PTh is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing ThP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–P bond lengths are 2.93 Å. P is bonded to six equivalent Th atoms to form a mixture of corner and edge-sharing PTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on La2Th3O9 by Materials Project

Th3La2O9 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first 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 2.37–2.52 Å. 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 2.40–2.48 Å. In the third 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 2.38–2.52 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.57 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 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 OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with fourteen OLa4 tetrahedra and edges with five OLa2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra.

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Materials Data on Sm2Th3O9 by Materials Project

Th3Sm2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first 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 2.35–2.53 Å. 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 2.38–2.48 Å. In the third 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 2.35–2.53 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

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Materials Data on ThZn2 by Materials Project

ThZn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Zn atoms to form a mixture of edge and face-sharing ThZn12 cuboctahedra. All Th–Zn bond lengths are 3.19 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å.

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Materials Data on ThSi2 by Materials Project

ThSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ThSi12 cuboctahedra. All Th–Si bond lengths are 3.16 Å. Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.38 Å.

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Materials Data on Ce3Th3O11 by Materials Project

Th3Ce3O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first 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 2.37–2.63 Å. 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 2.39–2.55 Å. In the third 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 2.40–2.49 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.47 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.49 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.41 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with four OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with six OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with four OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra.

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Materials Data on ThCdPt2 by Materials Project

ThPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Th–Pt bond lengths are 3.03 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Cd atoms. All Pt–Cd bond lengths are 3.03 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.

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Materials Data on ThCdRh2 by Materials Project

ThRh2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Th–Rh bond lengths are 2.96 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Cd atoms. All Rh–Cd bond lengths are 2.96 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

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Materials Data on ThGaAu2 by Materials Project

ThAu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Th–Au bond lengths are 3.07 Å. Au is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Ga atoms. All Au–Ga bond lengths are 3.07 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

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Materials Data on ErThTc2 by Materials Project

ThErTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 3.00 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Er–Tc bond lengths are 3.00 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Er atoms.

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Materials Data on HoThTc2 by Materials Project

ThHoTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 3.00 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Ho–Tc bond lengths are 3.00 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Ho atoms.

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Materials Data on ThAu3 by Materials Project

ThAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Au atoms to form a mixture of face and corner-sharing ThAu12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.27 Å) Th–Au bond lengths. Au is bonded in a 4-coordinate geometry to four equivalent Th atoms.

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Materials Data on YbThRh2 by Materials Project

ThYbRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Th–Rh bond lengths are 3.01 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Yb–Rh bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Yb atoms.

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Materials Data on TmThTc2 by Materials Project

ThTmTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 2.99 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Tm–Tc bond lengths are 2.99 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Tm atoms.

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