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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(MoO4)2 by Materials Project

Th(MoO4)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.48 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Th–O bond distances ranging from 2.18–2.74 Å. In the third Th4+ site, Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.36–2.44 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.45 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.42 Å) and three longer (2.47 Å) Th–O bond lengths. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.77 Å) and one longer (1.86 Å) Mo–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMo2O9 by Materials Project

ThMo2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMo2O11 by Materials Project

ThMo2O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one ThMo2O9 framework. In the ThMo2O9 framework, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.79 Å) and one longer (1.82 Å) Mo–O bond length. In the second Mo site, Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Th and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the eighth O site, O is bonded in a linear geometry to one Th and one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom.

36 MATERIALS SCIENCE↗