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DOE OSTI2020

Materials Data on LaThPb6 by Materials Project

ThLaPb6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Pb atoms to form ThPb12 cuboctahedra that share corners with four equivalent ThPb12 cuboctahedra, corners with eight equivalent LaPb12 cuboctahedra, faces with two equivalent LaPb12 cuboctahedra, and faces with four equivalent ThPb12 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.51 Å) Th–Pb bond lengths. La is bonded to twelve Pb atoms to form LaPb12 cuboctahedra that share corners with four equivalent LaPb12 cuboctahedra, corners with eight equivalent ThPb12 cuboctahedra, faces with two equivalent ThPb12 cuboctahedra, and faces with four equivalent LaPb12 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.54 Å) La–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a square co-planar geometry to four equivalent La atoms. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Th atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to two equivalent Th and two equivalent La atoms.

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Materials Data on Ce3Th by Materials Project

ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Ce atoms to form ThCe12 cuboctahedra that share corners with four equivalent ThCe12 cuboctahedra, corners with eight equivalent CeCe8Th4 cuboctahedra, edges with eight equivalent ThCe12 cuboctahedra, edges with sixteen equivalent CeCe8Th4 cuboctahedra, faces with four equivalent ThCe12 cuboctahedra, and faces with fourteen CeCe8Th4 cuboctahedra. There are eight shorter (3.39 Å) and four longer (3.42 Å) Th–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Th and eight Ce atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent CeCe8Th4 cuboctahedra, edges with eight equivalent ThCe12 cuboctahedra, edges with sixteen CeCe8Th4 cuboctahedra, faces with four equivalent ThCe12 cuboctahedra, and faces with fourteen CeCe8Th4 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.42 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Th and eight equivalent Ce atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent CeCe8Th4 cuboctahedra, corners with eight equivalent ThCe12 cuboctahedra, edges with twenty-four CeCe8Th4 cuboctahedra, faces with six equivalent ThCe12 cuboctahedra, and faces with twelve CeCe8Th4 cuboctahedra.

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Materials Data on Th2Br5 by Materials Project

Th2Br5 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th2Br5 frameworks. Th is bonded to five Br atoms to form corner-sharing ThBr5 square pyramids. There are four shorter (2.93 Å) and one longer (3.05 Å) Th–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.

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Materials Data on CeTh2S3 by Materials Project

Th2CeS3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to six S atoms to form ThS6 octahedra that share corners with three equivalent ThS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine equivalent ThS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.86 Å) and three longer (2.87 Å) Th–S bond lengths. Ce is bonded to six equivalent S atoms to form CeS6 octahedra that share corners with six equivalent ThS6 octahedra, edges with six equivalent ThS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ce–S bond lengths are 2.85 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Th and three equivalent Ce atoms to form a mixture of edge and corner-sharing SCe3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing STh6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on ThCo5 by Materials Project

ThCo5 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one ThCo5 sheet oriented in the (0, 0, 1) direction. Th is bonded in a hexagonal planar geometry to six Co atoms. There are two shorter (3.48 Å) and four longer (3.49 Å) Th–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a trigonal planar geometry to three Co atoms. All Co–Co bond lengths are 2.02 Å. In the second Co site, Co is bonded in a square co-planar geometry to two equivalent Th and two equivalent Co atoms. In the third Co site, Co is bonded in a square co-planar geometry to two equivalent Th and two equivalent Co atoms.

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Materials Data on Th3Pt5 by Materials Project

Th3Pt5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to ten Pt atoms. There are a spread of Th–Pt bond distances ranging from 3.00–3.58 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to six equivalent Th and four Pt atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Th and three equivalent Pt atoms.

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Materials Data on Na3ThB24 by Materials Project

Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Th, and five B atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.65 Å) and two longer (1.77 Å) B–B bond length.

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Materials Data on ThTi3 by Materials Project

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms. There are eight shorter (2.97 Å) and six longer (3.42 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.97 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Ti atoms.

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Materials Data on ThUSe2 by Materials Project

UThSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six Se atoms to form USe6 octahedra that share corners with six equivalent USe6 octahedra, edges with four equivalent USe6 octahedra, and edges with eight equivalent ThSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Se bond lengths are 2.93 Å. Th is bonded to six Se atoms to form ThSe6 octahedra that share corners with six equivalent ThSe6 octahedra, edges with four equivalent ThSe6 octahedra, and edges with eight equivalent USe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–Se bond lengths are 2.93 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent U and four equivalent Th atoms to form a mixture of corner and edge-sharing SeTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to four equivalent U and two equivalent Th atoms to form SeTh2U4 octahedra that share corners with six equivalent SeTh2U4 octahedra and edges with twelve SeTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on CeThB12 by Materials Project

ThCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to twenty-four B atoms. All Th–B bond lengths are 3.02 Å. Ce is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ce–B bond lengths are 3.02 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. There is one shorter (1.63 Å) and four longer (1.76 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. The B–B bond length is 1.63 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ce and five B atoms. The B–B bond length is 1.63 Å.

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Materials Data on ThAlIr by Materials Project

ThIrAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Ir atoms. There are four shorter (3.01 Å) and one longer (3.02 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Ir–Al bond lengths are 2.66 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Ir–Al bond lengths are 2.86 Å. Al is bonded in a 4-coordinate geometry to four Ir atoms.

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Materials Data on Tb3Th by Materials Project

ThTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Tb atoms to form ThTb12 cuboctahedra that share corners with four equivalent ThTb12 cuboctahedra, corners with eight equivalent TbTb8Th4 cuboctahedra, edges with eight equivalent ThTb12 cuboctahedra, edges with sixteen equivalent TbTb8Th4 cuboctahedra, faces with four equivalent ThTb12 cuboctahedra, and faces with fourteen TbTb8Th4 cuboctahedra. There are eight shorter (3.56 Å) and four longer (3.59 Å) Th–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Th and eight Tb atoms to form TbTb8Th4 cuboctahedra that share corners with twelve equivalent TbTb8Th4 cuboctahedra, edges with eight equivalent ThTb12 cuboctahedra, edges with sixteen TbTb8Th4 cuboctahedra, faces with four equivalent ThTb12 cuboctahedra, and faces with fourteen TbTb8Th4 cuboctahedra. There are four shorter (3.56 Å) and four longer (3.59 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Th and eight equivalent Tb atoms to form TbTb8Th4 cuboctahedra that share corners with four equivalent TbTb8Th4 cuboctahedra, corners with eight equivalent ThTb12 cuboctahedra, edges with twenty-four TbTb8Th4 cuboctahedra, faces with six equivalent ThTb12 cuboctahedra, and faces with twelve TbTb8Th4 cuboctahedra.

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Materials Data on ThAu3 by Materials Project

ThAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.06 Å) and six longer (3.54 Å) Th–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Au atoms to form a mixture of distorted edge, corner, and face-sharing AuTh4Au4 tetrahedra. All Au–Au bond lengths are 3.06 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Au atoms.

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Materials Data on ThUAl6 by Materials Project

UThAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to twelve Al atoms to form distorted UAl12 cuboctahedra that share corners with six equivalent UAl12 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, and faces with six equivalent ThAl12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.19 Å) U–Al bond lengths. Th is bonded to twelve Al atoms to form distorted ThAl12 cuboctahedra that share corners with six equivalent ThAl12 cuboctahedra, faces with two equivalent ThAl12 cuboctahedra, and faces with six equivalent UAl12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.19 Å) Th–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, two equivalent Th, and six Al atoms. There are four shorter (2.81 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, two equivalent Th, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.

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Materials Data on ThTi3 by Materials Project

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.

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Materials Data on La2ThTa(ClO2)3 by Materials Project

ThLa2Ta(O2Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.62 Å. There are a spread of Th–Cl bond distances ranging from 3.08–3.12 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.73 Å. There are one shorter (3.05 Å) and three longer (3.12 Å) Th–Cl bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. There are three shorter (3.08 Å) and one longer (3.09 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.10 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.73 Å. There are two shorter (3.05 Å) and two longer (3.10 Å) La–Cl bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted OLa3Ta tetrahedra that share corners with two equivalent OLa2ThTaCl tetrahedra and edges with three OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to one Th4+, two La3+, one Ta5+, and one Cl1- atom to form distorted OLa2ThTaCl tetrahedra that share corners with two equivalent OLa3Ta tetrahedra, edges with two OLa3Ta tetrahedra, and a faceface with one OLa2ThTaCl tetrahedra. The O–Cl bond length is 3.05 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Th4+, two La3+, and four O2- atoms.

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Materials Data on ThAl2Co3 by Materials Project

ThCo3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Co atoms. There are a spread of Th–Co bond distances ranging from 2.82–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Co, and four equivalent Al atoms. All Co–Co bond lengths are 2.48 Å. All Co–Al bond lengths are 2.48 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th, five Co, and four equivalent Al atoms. There are one shorter (2.76 Å) and two longer (3.01 Å) Co–Co bond lengths. All Co–Al bond lengths are 2.55 Å. Al is bonded to six Co atoms to form a mixture of distorted edge, corner, and face-sharing AlCo6 cuboctahedra.

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Materials Data on ThZr3 by Materials Project

ThZr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Zr atoms to form ThZr12 cuboctahedra that share corners with six equivalent ThZr12 cuboctahedra, corners with twelve ZrTh4Zr8 cuboctahedra, edges with eighteen ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThZr12 cuboctahedra, and faces with twelve ZrTh4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th–Zr bond lengths. 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 four equivalent ThZr12 cuboctahedra, corners with fourteen equivalent ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.13–3.52 Å. In the second Zr site, Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra.

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