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DOE OSTI2020

Materials Data on Th(SiPt)2 by Materials Project

Th(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All Th–Pt bond lengths are 3.28 Å. Pt2- is bonded to four equivalent Th4+ and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PtTh4Si4 tetrahedra. All Pt–Si bond lengths are 2.50 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Th(NiP)2 by Materials Project

Th(NiP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.09 Å) Th–P bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.29 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.36 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Ni1+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Ni1+ atoms.

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Materials Data on Th(SiPd)2 by Materials Project

Th(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.21 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

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Materials Data on Th(SiNi)2 by Materials Project

Th(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.14 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

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Materials Data on Th(CuSi)2 by Materials Project

Th(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.14 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

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Materials Data on Th(FeSi)2 by Materials Project

Th(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.15 Å. Fe2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.66 Å.

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Materials Data on Th(SiTc)2 by Materials Project

Th(TcSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Tc2- atoms. All Th–Tc bond lengths are 3.26 Å. Tc2- is bonded in a 12-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Tc–Si bond lengths are 2.44 Å. Si is bonded in a 5-coordinate geometry to four equivalent Tc2- and one Si atom. The Si–Si bond length is 2.56 Å.

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Materials Data on Th(CuP)2 by Materials Project

Th(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent P3- atoms to form ThP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent ThP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Th–P bond lengths are 2.90 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ThP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ThP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. All Cu–P bond lengths are 2.40 Å. P3- is bonded to three equivalent Th4+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing PTh3Cu4 pentagonal bipyramids.

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Materials Data on Th(Se2O5)2 by Materials Project

Th(Se2O5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.55 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.86 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom.

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Materials Data on Th(PO3)4 by Materials Project

Th(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.50 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Th(CoAs)2 by Materials Project

Th(CoAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Th–As bond lengths. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.43 Å. In the second Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Co1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Th4+ and five Co1+ atoms.

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Materials Data on Th(SeO3)2 by Materials Project

Th(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.61 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se4+ atom.

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Materials Data on Th(BRu)4 by Materials Project

Th(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent B3- atoms to form distorted ThB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent ThB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Th–B bond distances ranging from 3.02–3.22 Å. Ru2+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent ThB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one ThB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent ThB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.16–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Th4+, five equivalent Ru2+, and one B3- atom. The B–B bond length is 1.81 Å.

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DOE OSTI2020

Materials Data on Th(BOs)2 by Materials Project

Th(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms. All Th–Os bond lengths are 3.04 Å. Os2- is bonded in a 4-coordinate geometry to two equivalent Th4+ and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded to four equivalent Os2- atoms to form a mixture of distorted edge and corner-sharing BOs4 trigonal pyramids.

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DOE OSTI2020

Materials Data on Th(As4O9)2 by Materials Project

Th(As4O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.85 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As4+ site, As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the fourth As4+ site, As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one As4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one As4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(SO4)2 by Materials Project

Th(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Th(SiPt)2 by Materials Project

Th(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Th–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.52 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Si atoms. All Pt–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Th(SeO3)2 by Materials Project

Th(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.83 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Th4+ and one Se4+ atom.

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