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DOE OSTI2020

Materials Data on ThZr3 by Materials Project

ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrZr12 cuboctahedra, edges with twenty-four ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.28 Å. All Th–Zr bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent ZrTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen ZrTh4Zr8 cuboctahedra, faces with four equivalent ThTh4Zr8 cuboctahedra, and faces with fourteen ZrTh4Zr8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with four equivalent ZrZr12 cuboctahedra, corners with eight equivalent ThTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen equivalent ZrTh4Zr8 cuboctahedra, faces with two equivalent ThTh4Zr8 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å.

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Materials Data on Lu3Th by Materials Project

ThLu3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Lu atoms to form ThLu6Th6 cuboctahedra that share corners with six equivalent ThLu6Th6 cuboctahedra, corners with twelve equivalent LuLu12 cuboctahedra, edges with six equivalent ThLu6Th6 cuboctahedra, edges with twelve equivalent LuLu9Th3 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with fourteen LuLu12 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Lu bond lengths are 3.52 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with six equivalent LuLu12 cuboctahedra, corners with twelve equivalent ThLu6Th6 cuboctahedra, edges with eighteen LuLu12 cuboctahedra, faces with two equivalent ThLu6Th6 cuboctahedra, and faces with eighteen LuLu12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.54 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to three equivalent Th and nine Lu atoms to form LuLu9Th3 cuboctahedra that share corners with eighteen equivalent LuLu9Th3 cuboctahedra, edges with six equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu12 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with fourteen LuLu12 cuboctahedra. All Lu–Lu bond lengths are 3.54 Å.

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Materials Data on DyTh2 by Materials Project

Th2Dy is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to nine equivalent Th and three equivalent Dy atoms to form ThDy3Th9 cuboctahedra that share corners with three equivalent DyDy6Th6 cuboctahedra, corners with nine equivalent ThDy3Th9 cuboctahedra, edges with nine equivalent DyDy6Th6 cuboctahedra, edges with fifteen equivalent ThDy3Th9 cuboctahedra, faces with six equivalent DyDy6Th6 cuboctahedra, and faces with twelve equivalent ThDy3Th9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.56 Å) Th–Th bond lengths. All Th–Dy bond lengths are 3.59 Å. Dy is bonded to six equivalent Th and six equivalent Dy atoms to form DyDy6Th6 cuboctahedra that share corners with six equivalent ThDy3Th9 cuboctahedra, corners with six equivalent DyDy6Th6 cuboctahedra, edges with six equivalent DyDy6Th6 cuboctahedra, edges with eighteen equivalent ThDy3Th9 cuboctahedra, faces with six equivalent DyDy6Th6 cuboctahedra, and faces with twelve equivalent ThDy3Th9 cuboctahedra. All Dy–Dy bond lengths are 3.56 Å.

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Materials Data on ThZn11 by Materials Project

ThZn11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.24–3.37 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to one Th and eleven Zn atoms to form a mixture of face, edge, and corner-sharing ZnThZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Th and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.95 Å. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form ZnTh4Zn8 cuboctahedra that share corners with four equivalent ZnTh4Zn8 cuboctahedra, edges with two equivalent ZnTh4Zn8 cuboctahedra, and faces with ten ZnThZn11 cuboctahedra. All Zn–Zn bond lengths are 2.57 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Th and eight Zn atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a hexagonal planar geometry to six Zn atoms.

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Materials Data on Th3Re by Materials Project

Th3Re is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Re atoms to form distorted ThTh8Re4 cuboctahedra that share corners with four equivalent ReTh12 cuboctahedra, corners with fourteen equivalent ThTh8Re4 cuboctahedra, edges with six equivalent ReTh12 cuboctahedra, edges with twelve equivalent ThTh8Re4 cuboctahedra, faces with four equivalent ReTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Re4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.10–3.58 Å. There are two shorter (3.30 Å) and two longer (3.35 Å) Th–Re bond lengths. Re is bonded to twelve equivalent Th atoms to form ReTh12 cuboctahedra that share corners with six equivalent ReTh12 cuboctahedra, corners with twelve equivalent ThTh8Re4 cuboctahedra, edges with eighteen equivalent ThTh8Re4 cuboctahedra, faces with eight equivalent ReTh12 cuboctahedra, and faces with twelve equivalent ThTh8Re4 cuboctahedra.

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Materials Data on GdTh3 by Materials Project

Th3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Gd atoms to form ThGd4Th8 cuboctahedra that share corners with twelve equivalent ThGd4Th8 cuboctahedra, edges with eight equivalent GdTh12 cuboctahedra, edges with sixteen equivalent ThGd4Th8 cuboctahedra, faces with four equivalent GdTh12 cuboctahedra, and faces with fourteen equivalent ThGd4Th8 cuboctahedra. All Th–Th bond lengths are 3.67 Å. All Th–Gd bond lengths are 3.67 Å. Gd is bonded to twelve equivalent Th atoms to form GdTh12 cuboctahedra that share corners with twelve equivalent GdTh12 cuboctahedra, edges with twenty-four equivalent ThGd4Th8 cuboctahedra, faces with six equivalent GdTh12 cuboctahedra, and faces with twelve equivalent ThGd4Th8 cuboctahedra.

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Materials Data on Th3Ta by Materials Project

Th3Ta is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Ta atoms to form distorted ThTh8Ta4 cuboctahedra that share corners with four equivalent TaTh12 cuboctahedra, corners with fourteen equivalent ThTh8Ta4 cuboctahedra, edges with six equivalent TaTh12 cuboctahedra, edges with twelve equivalent ThTh8Ta4 cuboctahedra, faces with four equivalent TaTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Ta4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.18–3.57 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Th–Ta bond lengths. Ta is bonded to twelve equivalent Th atoms to form TaTh12 cuboctahedra that share corners with six equivalent TaTh12 cuboctahedra, corners with twelve equivalent ThTh8Ta4 cuboctahedra, edges with eighteen equivalent ThTh8Ta4 cuboctahedra, faces with eight equivalent TaTh12 cuboctahedra, and faces with twelve equivalent ThTh8Ta4 cuboctahedra.

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Materials Data on YTh by Materials Project

ThY crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Y atoms. All Th–Th bond lengths are 3.46 Å. All Th–Y bond lengths are 3.49 Å. Y is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Y atoms. All Y–Y bond lengths are 3.46 Å.

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Materials Data on EuTh3 by Materials Project

Th3Eu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Eu atoms to form ThEu4Th8 cuboctahedra that share corners with twelve equivalent ThEu4Th8 cuboctahedra, edges with eight equivalent EuTh12 cuboctahedra, edges with sixteen equivalent ThEu4Th8 cuboctahedra, faces with four equivalent EuTh12 cuboctahedra, and faces with fourteen equivalent ThEu4Th8 cuboctahedra. All Th–Th bond lengths are 3.61 Å. All Th–Eu bond lengths are 3.61 Å. Eu is bonded to twelve equivalent Th atoms to form EuTh12 cuboctahedra that share corners with twelve equivalent EuTh12 cuboctahedra, edges with twenty-four equivalent ThEu4Th8 cuboctahedra, faces with six equivalent EuTh12 cuboctahedra, and faces with twelve equivalent ThEu4Th8 cuboctahedra.

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Materials Data on ThSi3Ru by Materials Project

ThRuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Ru and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.39 Å) Th–Ru bond lengths. There are a spread of Th–Si bond distances ranging from 3.11–3.38 Å. Ru is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Ru–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Th, one Ru, and four equivalent Si atoms. All Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Th, two equivalent Ru, and two equivalent Si atoms.

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Materials Data on PmTh3 by Materials Project

Th3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Pm atoms to form ThPm4Th8 cuboctahedra that share corners with twelve equivalent ThPm4Th8 cuboctahedra, edges with eight equivalent PmTh12 cuboctahedra, edges with sixteen equivalent ThPm4Th8 cuboctahedra, faces with four equivalent PmTh12 cuboctahedra, and faces with fourteen equivalent ThPm4Th8 cuboctahedra. All Th–Th bond lengths are 3.58 Å. All Th–Pm bond lengths are 3.58 Å. Pm is bonded to twelve equivalent Th atoms to form PmTh12 cuboctahedra that share corners with twelve equivalent PmTh12 cuboctahedra, edges with twenty-four equivalent ThPm4Th8 cuboctahedra, faces with six equivalent PmTh12 cuboctahedra, and faces with twelve equivalent ThPm4Th8 cuboctahedra.

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Materials Data on YTh by Materials Project

ThY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with eighteen equivalent ThY6Th6 cuboctahedra, edges with six equivalent ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with eight equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Y bond lengths are 3.61 Å. Y is bonded to six equivalent Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with eighteen equivalent YY6Th6 cuboctahedra, edges with six equivalent YY6Th6 cuboctahedra, edges with twelve equivalent ThY6Th6 cuboctahedra, faces with eight equivalent YY6Th6 cuboctahedra, and faces with twelve equivalent ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.53 Å.

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Materials Data on ThFe2Co3 by Materials Project

ThFe2Co3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Fe and ten Co atoms. All Th–Fe bond lengths are 3.20 Å. There are a spread of Th–Co bond distances ranging from 2.79–3.21 Å. Fe is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form distorted FeTh4Fe2Co6 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve equivalent FeTh4Fe2Co6 cuboctahedra, edges with four equivalent CoTh4Fe4Co4 cuboctahedra, edges with six equivalent FeTh4Fe2Co6 cuboctahedra, faces with four equivalent CoTh4Fe4Co4 cuboctahedra, and faces with six equivalent FeTh4Fe2Co6 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form CoTh4Fe4Co4 cuboctahedra that share corners with eight equivalent FeTh4Fe2Co6 cuboctahedra, corners with eight equivalent CoTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight equivalent FeTh4Fe2Co6 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight equivalent FeTh4Fe2Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Fe, and two equivalent Co atoms.

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Materials Data on ThPO5 by Materials Project

ThPO5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th is bonded to eight O atoms to form distorted ThO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with three equivalent ThO8 hexagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ThO8 hexagonal bipyramids and an edgeedge with one ThO8 hexagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Th and one P atom. In the third O site, O is bonded in a linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom.

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Materials Data on YThCo10 by Materials Project

ThYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.83–3.18 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.16 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Th, two equivalent Y, and six Co atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded to two equivalent Th, one Y, and six Co atoms to form distorted CoYTh2Co6 cuboctahedra that share corners with nineteen CoY2Th2Co8 cuboctahedra, edges with twelve CoY2Th2Co8 cuboctahedra, and faces with nine CoYTh2Co6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.45 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoY2Th2Co8 cuboctahedra, edges with eighteen CoY2Th2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded to four equivalent Th and eight Co atoms to form CoTh4Co8 cuboctahedra that share corners with twenty-four CoY2Th2Co8 cuboctahedra, edges with ten CoY2Th2Co8 cuboctahedra, and faces with fourteen CoYTh2Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the fifth Co site, Co is bonded to two equivalent Th, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoY2Th2Co8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Co–Co bond lengths.

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Materials Data on ThFeCo4 by Materials Project

ThFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Th–Fe bond lengths are 2.89 Å. There are three shorter (2.89 Å) and twelve longer (3.20 Å) Th–Co bond lengths. Fe is bonded to three equivalent Th and nine Co atoms to form distorted FeTh3Co9 cuboctahedra that share corners with twenty-one CoTh3Fe3Co6 cuboctahedra, edges with six equivalent FeTh3Co9 cuboctahedra, faces with two equivalent FeTh3Co9 cuboctahedra, and faces with twenty-one CoTh3Fe3Co6 cuboctahedra. There are six shorter (2.47 Å) and three longer (2.89 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th, three equivalent Fe, and six equivalent Co atoms to form distorted CoTh3Fe3Co6 cuboctahedra that share corners with nine equivalent FeTh3Co9 cuboctahedra, corners with twelve equivalent CoTh4Fe2Co6 cuboctahedra, edges with six equivalent CoTh3Fe3Co6 cuboctahedra, faces with three equivalent FeTh3Co9 cuboctahedra, and faces with twenty CoTh3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form CoTh4Fe2Co6 cuboctahedra that share corners with four equivalent FeTh3Co9 cuboctahedra, corners with twenty CoTh3Fe3Co6 cuboctahedra, edges with ten equivalent CoTh4Fe2Co6 cuboctahedra, faces with six equivalent FeTh3Co9 cuboctahedra, and faces with sixteen CoTh3Fe3Co6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Co–Co bond lengths.

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Materials Data on ThSO6 by Materials Project

ThSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.35–2.44 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.52 Å.

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Materials Data on TbTh3 by Materials Project

Th3Tb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Tb atoms to form ThTb4Th8 cuboctahedra that share corners with twelve equivalent ThTb4Th8 cuboctahedra, edges with eight equivalent TbTh12 cuboctahedra, edges with sixteen equivalent ThTb4Th8 cuboctahedra, faces with four equivalent TbTh12 cuboctahedra, and faces with fourteen equivalent ThTb4Th8 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Tb bond lengths are 3.57 Å. Tb is bonded to twelve equivalent Th atoms to form TbTh12 cuboctahedra that share corners with twelve equivalent TbTh12 cuboctahedra, edges with twenty-four equivalent ThTb4Th8 cuboctahedra, faces with six equivalent TbTh12 cuboctahedra, and faces with twelve equivalent ThTb4Th8 cuboctahedra.

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