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Materials Data on Th3Pd5 by Materials Project

Th3Pd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Pd atoms. There are a spread of Th–Pd bond distances ranging from 2.84–3.33 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a trigonal planar geometry to three equivalent Th and six equivalent Pd atoms. All Pd–Pd bond lengths are 3.02 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Th and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIr5 by Materials Project

ThIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Th and nine Ir atoms. There are six shorter (2.67 Å) and three longer (3.08 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Th and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrTh4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2MnN3 by Materials Project

Th2MnN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded to seven N atoms to form a mixture of distorted corner, edge, and face-sharing ThN7 pentagonal bipyramids. There are a spread of Th–N bond distances ranging from 2.45–2.63 Å. Mn is bonded in a square co-planar geometry to four N atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Mn–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Mn atoms to form NTh4Mn2 octahedra that share corners with fourteen NTh4Mn2 octahedra, edges with two equivalent NTh4Mn2 octahedra, and faces with four equivalent NTh5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N site, N is bonded to five equivalent Th and one Mn atom to form NTh5Mn octahedra that share corners with eleven NTh4Mn2 octahedra, edges with eight equivalent NTh5Mn octahedra, and faces with two equivalent NTh4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZn4 by Materials Project

ThZn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to sixteen Zn atoms. There are eight shorter (3.27 Å) and eight longer (3.35 Å) Th–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Th and five Zn atoms. There are one shorter (2.43 Å) and four longer (2.54 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnTh4Zn8 cuboctahedra. All Zn–Zn bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(PSe3)3 by Materials Project

Rb2Th(PSe3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.11 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–4.10 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.16 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.24 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.12 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.91 Å. There are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.26 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.02–3.26 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. There are twelve inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the seventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the eighth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.28 Å. In the ninth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the tenth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. In the eleventh P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the twelfth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are thirty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Rb1+ and one P4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Th4+, and one P4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one P4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom. In the thirty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the thirty-fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P4+ atom. In the thirty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThRh2 by Materials Project

ThRh2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to eleven Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.74–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to five equivalent Th and six equivalent Rh atoms to form a mixture of face and corner-sharing RhTh5Rh6 trigonal bipyramids. All Rh–Rh bond lengths are 3.12 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six equivalent Th and eight Rh atoms. Both Rh–Rh bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Al2C3 by Materials Project

Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded to six C atoms to form a mixture of distorted corner and edge-sharing ThC6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Th–C bond distances ranging from 2.57–2.79 Å. Al is bonded in a trigonal non-coplanar geometry to three C atoms. There are one shorter (1.97 Å) and two longer (2.13 Å) Al–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. In the second C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 22–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThBi2 by Materials Project

Bi2Th crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Th–Bi bond distances ranging from 3.32–3.47 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.22 Å. In the second Bi site, Bi is bonded to five equivalent Th atoms to form a mixture of distorted corner and edge-sharing BiTh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Th8O19 by Materials Project

Th8Sm2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four 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 2.36–2.45 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 2.39–2.42 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. There are ten 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 four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth 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 fifth 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 OSm2Th2 tetrahedra. In the sixth 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 seventh O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTh4O10 by Materials Project

Th4SmO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Sm atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh4O10 by Materials Project

Th4LaO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. La is bonded in a body-centered cubic geometry to eight equivalent O atoms. All La–O bond lengths are 2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one La atom to form a mixture of corner and edge-sharing OLaTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4P6O23 by Materials Project

Th4(PO4)4P2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.53 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.25–2.53 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.85 Å. In the fourth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.55 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and two equivalent P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4Ta18O53 by Materials Project

Th4Ta18O53 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.67 Å. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form distorted edge-sharing ThO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Th–O bond lengths. In the third Th4+ site, Th4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.47 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded to six O2- atoms to form distorted edge-sharing ThO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Th–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.84–2.01 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.13 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh4O10 by Materials Project

Th4YO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCo5 by Materials Project

ThCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.85 Å) and twelve longer (3.19 Å) Th–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTh3Co9 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.85 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Th and eight Co atoms to form CoTh4Co8 cuboctahedra that share corners with twenty-four CoTh3Co9 cuboctahedra, edges with ten equivalent CoTh4Co8 cuboctahedra, and faces with twenty-two CoTh3Co9 cuboctahedra. All Co–Co bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThH3 by Materials Project

ThH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve H atoms to form a mixture of edge, corner, and face-sharing ThH12 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.49 Å) Th–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Th atoms to form a mixture of distorted edge and corner-sharing HTh4 tetrahedra. In the second H site, H is bonded in a square co-planar geometry to four equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Th by Materials Project

ThTm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Tm atoms to form ThTm12 cuboctahedra that share corners with four equivalent ThTm12 cuboctahedra, corners with eight equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen equivalent TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are eight shorter (3.52 Å) and four longer (3.54 Å) Th–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Th and eight Tm atoms to form TmTm8Th4 cuboctahedra that share corners with twelve equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Th and eight equivalent Tm atoms to form TmTm8Th4 cuboctahedra that share corners with four equivalent TmTm8Th4 cuboctahedra, corners with eight equivalent ThTm12 cuboctahedra, edges with twenty-four TmTm8Th4 cuboctahedra, faces with six equivalent ThTm12 cuboctahedra, and faces with twelve TmTm8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Th by Materials Project

ThLu3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Lu atoms to form ThLu12 cuboctahedra that share corners with four equivalent ThLu12 cuboctahedra, corners with eight equivalent LuLu8Th4 cuboctahedra, edges with eight equivalent ThLu12 cuboctahedra, edges with sixteen equivalent LuLu8Th4 cuboctahedra, faces with four equivalent ThLu12 cuboctahedra, and faces with fourteen LuLu8Th4 cuboctahedra. There are eight shorter (3.49 Å) and four longer (3.53 Å) Th–Lu bond lengths. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Th and eight Lu atoms to form LuLu8Th4 cuboctahedra that share corners with twelve equivalent LuLu8Th4 cuboctahedra, edges with eight equivalent ThLu12 cuboctahedra, edges with sixteen LuLu8Th4 cuboctahedra, faces with four equivalent ThLu12 cuboctahedra, and faces with fourteen LuLu8Th4 cuboctahedra. There are four shorter (3.49 Å) and four longer (3.53 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to four equivalent Th and eight equivalent Lu atoms to form LuLu8Th4 cuboctahedra that share corners with four equivalent LuLu8Th4 cuboctahedra, corners with eight equivalent ThLu12 cuboctahedra, edges with twenty-four LuLu8Th4 cuboctahedra, faces with six equivalent ThLu12 cuboctahedra, and faces with twelve LuLu8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗