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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 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 Rb2Th(MoO4)3 by Materials Project

Rb2Th(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.16 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.85 Å) Mo–O bond length. 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 1.74–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th3Mg(MoO4)8 by Materials Project

Rb2MgTh3(MoO4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.44 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. There are two 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 2.37–2.47 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 2.35–2.54 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are sixteen 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 3-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, 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 1-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Mg2+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Th(MoO4)6 by Materials Project

Rb8Th(MoO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.52 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.44 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.64 Å. There are three 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 1.78–1.86 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 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsThMo2ClO8 by Materials Project

CsTh(MoO4)2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.71 Å. Th4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Th–O bond distances ranging from 2.40–2.45 Å. The Th–Cl bond length is 2.84 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 1.79–1.81 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 1.74–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Th4+, and six O2- atoms.

36 MATERIALS SCIENCE↗