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Materials Data on U(MoO4)2 by Materials Project

UMo2O8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.50 Å. In the second U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) U–O bond lengths. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.45 Å. In the fourth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. All U–O bond lengths are 2.20 Å. In the fifth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. All U–O bond lengths are 2.19 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one U4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on U(MoO4)2 by Materials Project

UMo2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.42 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 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Mo6+ atom.

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Materials Data on U(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

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Materials Data on U(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↗

Materials Data on UTl2(MoO5)2 by Materials Project

Tl2UO2(MoO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.13 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.39 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom.

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Materials Data on K2U(MoO4)3 by Materials Project

K2U(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.57 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 (1.76 Å) and two longer (1.85 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U4+, and one Mo6+ atom.

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Materials Data on K2U2MoO10 by Materials Project

K2(UO2)2(MoO4)O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.95 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.42 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.62 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom.

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Materials Data on U2Tl2Mo3O16 by Materials Project

U2Mo3Tl2O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.59 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Mo6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+, one Mo6+, and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Mo6+, and one Tl1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb2U2Mo3O16 by Materials Project

Rb2U2Mo3O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 2.97–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.41 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. 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 corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom.

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