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Materials Data on ThTe3 by Materials Project

ThTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThTe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.29 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms.

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Materials Data on ThB2Pd2C by Materials Project

ThPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Th–C bond lengths are 2.73 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B3- atoms.

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Materials Data on ThSi2Ni by Materials Project

ThNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are six shorter (3.12 Å) and four longer (3.15 Å) Th–Si bond lengths. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Ni4+ atoms.

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Materials Data on ThH18S2O17 by Materials Project

ThH18S2O17 is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two ThH18S2O17 clusters. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.58 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms.

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Materials Data on Na2Th(MoO4)3 by Materials Project

Na2Th(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.65 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.46 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom.

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Materials Data on Cs2Th(AsO4)2 by Materials Project

Cs2Th(AsO4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent O2- atoms to form distorted CsO4 hexagonal bipyramids that share corners with four equivalent ThO8 hexagonal bipyramids, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent CsO4 hexagonal bipyramids. All Cs–O bond lengths are 3.03 Å. Th4+ is bonded to eight O2- atoms to form distorted ThO8 hexagonal bipyramids that share corners with eight equivalent CsO4 hexagonal bipyramids, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent AsO4 tetrahedra. There are four shorter (2.37 Å) and four longer (2.55 Å) Th–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ThO8 hexagonal bipyramids, corners with four equivalent CsO4 hexagonal bipyramids, and an edgeedge with one ThO8 hexagonal bipyramid. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Th4+, and one As5+ atom.

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Materials Data on Li2Th(AsO4)2 by Materials Project

Li2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Th4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom.

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Materials Data on ThUC2 by Materials Project

UThC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent ThC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent ThC6 octahedra. The corner-sharing octahedral tilt angles are 10°. All U–C bond lengths are 2.41 Å. Th4+ is bonded to six equivalent C4- atoms to form ThC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent ThC6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Th–C bond lengths are 2.74 Å. C4- is bonded to three equivalent U4+ and three equivalent Th4+ atoms to form a mixture of edge and corner-sharing CTh3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on SrThF6 by Materials Project

SrThF6 is Sodium arsenide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.87 Å. Th4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Th–F bond distances ranging from 2.21–2.68 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Th4+ atom.

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Materials Data on ThTlCuSe3 by Materials Project

ThCuTlSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded to six Se2- atoms to form ThSe6 octahedra that share corners with two equivalent ThSe6 octahedra, edges with two equivalent ThSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.91 Å) and four longer (2.92 Å) Th–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ThSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.57 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.86 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Th4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Th4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.

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Materials Data on SmThUS5 by Materials Project

UThSmS5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.90 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–2.99 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Sm3+ atoms to form distorted SSm2U2 trigonal pyramids that share corners with six SSm2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with two equivalent SSm2Th2U trigonal bipyramids, corners with four equivalent SSm2U2 trigonal pyramids, edges with three SSm2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, and edges with two equivalent SSm2Th2U trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Th4+ atoms to form distorted STh2U2 tetrahedra that share corners with six SSm2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with two equivalent SSm2Th2U trigonal bipyramids, corners with two equivalent SSm2U2 trigonal pyramids, edges with three SSm2Th2U square pyramids, edges with two equivalent SSm2Th2U trigonal bipyramids, and an edgeedge with one SSm2U2 trigonal pyramid. In the third S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Sm3+ atoms to form distorted SSm2Th2U square pyramids that share corners with eight SSm2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, a cornercorner with one SSm2Th2U trigonal bipyramid, corners with two equivalent SSm2U2 trigonal pyramids, an edgeedge with one SSm2Th2U square pyramid, edges with two equivalent STh2U2 tetrahedra, edges with four equivalent SSm2Th2U trigonal bipyramids, edges with two equivalent SSm2U2 trigonal pyramids, and a faceface with one SSm2Th2U square pyramid. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Sm3+ atoms to form distorted SSm2Th2U trigonal bipyramids that share corners with six SSm2Th2U square pyramids, corners with two equivalent STh2U2 tetrahedra, corners with four equivalent SSm2Th2U trigonal bipyramids, corners with two equivalent SSm2U2 trigonal pyramids, edges with six SSm2Th2U square pyramids, edges with two equivalent STh2U2 tetrahedra, and edges with two equivalent SSm2U2 trigonal pyramids. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Sm3+ atoms to form SSm2Th2U square pyramids that share corners with four equivalent SSm2Th2U square pyramids, corners with four equivalent STh2U2 tetrahedra, corners with five equivalent SSm2Th2U trigonal bipyramids, corners with four equivalent SSm2U2 trigonal pyramids, edges with three SSm2Th2U square pyramids, an edgeedge with one STh2U2 tetrahedra, edges with two equivalent SSm2Th2U trigonal bipyramids, an edgeedge with one SSm2U2 trigonal pyramid, and a faceface with one SSm2Th2U square pyramid.

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Materials Data on ThH2SO6 by Materials Project

ThH2SO6 crystallizes in the orthorhombic Pnma 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 2.35–2.49 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one H1+ 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.

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Materials Data on SmThN2 by Materials Project

ThSmN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with six equivalent SmN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–N bond lengths are 2.54 Å. Sm2+ is bonded to six equivalent N3- atoms to form SmN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–N bond lengths are 2.59 Å. N3- is bonded to three equivalent Th4+ and three equivalent Sm2+ atoms to form a mixture of corner and edge-sharing NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on ThMoO3 by Materials Project

ThMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Th–O bond lengths are 2.91 Å. Mo2+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Mo2+ atoms.

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Materials Data on CeThUS5 by Materials Project

UThCeS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.89 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.04 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.02 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form SCe2Th2U square pyramids that share corners with four equivalent SCe2Th2U square pyramids, corners with four equivalent SCeThU2 tetrahedra, corners with five equivalent SCe2Th2U trigonal bipyramids, corners with four equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, an edgeedge with one SCeThU2 tetrahedra, edges with two equivalent SCe2Th2U trigonal bipyramids, an edgeedge with one SCeThU2 trigonal pyramid, and a faceface with one SCe2Th2U square pyramid. In the second S2- site, S2- is bonded to two equivalent U3+, one Th4+, and one Ce3+ atom to form distorted SCeThU2 tetrahedra that share corners with six SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, corners with two equivalent SCe2Th2U trigonal bipyramids, corners with four equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, edges with two equivalent SCe2Th2U trigonal bipyramids, and an edgeedge with one SCeThU2 trigonal pyramid. In the third S2- site, S2- is bonded to two equivalent U3+, one Th4+, and one Ce3+ atom to form distorted SCeThU2 trigonal pyramids that share corners with six SCe2Th2U square pyramids, corners with four equivalent SCeThU2 tetrahedra, corners with two equivalent SCe2Th2U trigonal bipyramids, corners with two equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, an edgeedge with one SCeThU2 tetrahedra, and edges with two equivalent SCe2Th2U trigonal bipyramids. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form distorted SCe2Th2U square pyramids that share corners with eight SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, a cornercorner with one SCe2Th2U trigonal bipyramid, corners with two equivalent SCeThU2 trigonal pyramids, an edgeedge with one SCe2Th2U square pyramid, edges with two equivalent SCeThU2 tetrahedra, edges with four equivalent SCe2Th2U trigonal bipyramids, edges with two equivalent SCeThU2 trigonal pyramids, and a faceface with one SCe2Th2U square pyramid. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form distorted SCe2Th2U trigonal bipyramids that share corners with six SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, corners with four equivalent SCe2Th2U trigonal bipyramids, corners with two equivalent SCeThU2 trigonal pyramids, edges with six SCe2Th2U square pyramids, edges with two equivalent SCeThU2 tetrahedra, and edges with two equivalent SCeThU2 trigonal pyramids.

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Materials Data on ThCuN2 by Materials Project

ThCuN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Th–N bond lengths are 2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.99 Å. N3- is bonded to four equivalent Th4+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing NTh4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Th2FeSe5 by Materials Project

Th2FeSe5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.90–3.26 Å. Fe2+ is bonded to six Se2- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–Se bond distances ranging from 2.64–2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Th4+ atoms to form distorted edge-sharing SeTh4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Th4+ and one Fe2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Fe2+ atoms.

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Materials Data on BaThO3 by Materials Project

BaThO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. Th4+ is bonded to six O2- atoms to form corner-sharing ThO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Th–O bond distances ranging from 2.33–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Th4+ atoms to form distorted corner-sharing OBa2Th2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Th4+ atoms.

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