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DOE OSTI2020

Materials Data on Th2TeN2 by Materials Project

Th2N2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Te2- atoms. All Th–N bond lengths are 2.35 Å. All Th–Te bond lengths are 3.61 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeTh2O6 by Materials Project

Th2CeO6 is Fluorite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.41–2.44 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 2.41–2.44 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra.

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Materials Data on Ce3Th2O9 by Materials Project

Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.37–2.53 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 2.36–2.55 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.51 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.37 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCe3Th tetrahedra. In the second O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with four OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the sixth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the ninth O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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Materials Data on CeTh3O8 by Materials Project

Th3CeO8 is Fluorite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.40 Å. There are three 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 three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra.

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Materials Data on Ce3Th2O9 by Materials Project

Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.38–2.57 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 2.39–2.54 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.42 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.53 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded to seven O2- atoms to form distorted edge-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.34–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with four OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form OCe3Th tetrahedra that share corners with thirteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with five OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.33+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with four OCe2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the seventh O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with thirteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form distorted OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with five OCe2Th2 tetrahedra.

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Materials Data on Ce3Th4O14 by Materials Project

Th4Ce3O14 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.42 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.41 Å) and six longer (2.42 Å) Th–O bond lengths. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to two Th4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra.

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Materials Data on Th2SeN2 by Materials Project

Th2N2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Se2- atoms. There are one shorter (2.37 Å) and three longer (2.40 Å) Th–N bond lengths. All Th–Se bond lengths are 3.16 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent SeTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent SeTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. Se2- is bonded to six equivalent Th4+ atoms to form distorted SeTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent SeTh6 octahedra, and edges with six equivalent NTh4 tetrahedra.

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Materials Data on Th2SN2 by Materials Project

Th2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are one shorter (2.38 Å) and three longer (2.39 Å) Th–N bond lengths. All Th–S bond lengths are 3.07 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent STh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent STh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. S2- is bonded to six equivalent Th4+ atoms to form distorted STh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent STh6 octahedra, and edges with six equivalent NTh4 tetrahedra.

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Materials Data on ThSeO by Materials Project

ThOSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to five equivalent Se2- and four equivalent O2- atoms. There are four shorter (3.12 Å) and one longer (3.18 Å) Th–Se bond lengths. All Th–O bond lengths are 2.42 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

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Materials Data on ThNF by Materials Project

ThNF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent F1- atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) Th–N bond lengths. There are three shorter (2.62 Å) and one longer (2.68 Å) Th–F bond lengths. N3- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing NTh4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ThNb4O12 by Materials Project

ThNb4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with two equivalent ThO12 cuboctahedra, faces with four equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.59–2.80 Å. In the second Th4+ site, Th4+ is bonded to twelve O2- atoms to form distorted ThO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, faces with two equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.46–2.91 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with three ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Th4+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Th4+ and two equivalent Nb5+ atoms.

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Materials Data on RbTh3F13 by Materials Project

RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.18 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.52 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.71 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Th4+ atoms.

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Materials Data on ThTeAs by Materials Project

ThAsTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent As2- and five equivalent Te2- atoms. All Th–As bond lengths are 3.05 Å. There are four shorter (3.27 Å) and one longer (3.45 Å) Th–Te bond lengths. As2- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. Te2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ThSbSe by Materials Project

ThSbSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent Sb2- and five equivalent Se2- atoms. All Th–Sb bond lengths are 3.31 Å. There are one shorter (3.05 Å) and four longer (3.11 Å) Th–Se bond lengths. Sb2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.03 Å. Se2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh5 trigonal bipyramids.

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Materials Data on ThPSe by Materials Project

ThPSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent P2- and five equivalent Se2- atoms. All Th–P bond lengths are 2.94 Å. There are four shorter (3.05 Å) and one longer (3.22 Å) Th–Se bond lengths. P2- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ThAsSe by Materials Project

ThAsSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent As2- and five equivalent Se2- atoms. All Th–As bond lengths are 3.07 Å. There are four shorter (3.06 Å) and one longer (3.13 Å) Th–Se bond lengths. As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.93 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

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Materials Data on ThSbTe by Materials Project

ThSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent Sb2- and five equivalent Te2- atoms. All Th–Sb bond lengths are 3.29 Å. There are four shorter (3.29 Å) and one longer (3.36 Å) Th–Te bond lengths. Sb2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ThAsS by Materials Project

ThAsS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent As2- and five equivalent S2- atoms. All Th–As bond lengths are 3.10 Å. There are four shorter (2.93 Å) and one longer (2.95 Å) Th–S bond lengths. As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.85 Å. S2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.

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