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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2UO4 by Materials Project

Na2UO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3UO4 by Materials Project

Na3UO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.63 Å) and two longer (2.67 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.03 Å) and four longer (2.28 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one U5+ atom to form a mixture of distorted edge and corner-sharing ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent U5+ atoms to form ONa4U2 octahedra that share corners with six equivalent ONa4U2 octahedra and edges with twelve ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4UO5 by Materials Project

Na4UO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.04 Å) and two longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent U6+ atoms to form corner-sharing ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UO4 by Materials Project

Na2UO4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are four shorter (2.49 Å) and two longer (2.53 Å) Na–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share edges with two equivalent UO6 octahedra and edges with eight equivalent NaO6 octahedra. There are two shorter (1.95 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UO4 by Materials Project

Na2UO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. U6+ is bonded to six O2- atoms to form edge-sharing UO6 octahedra. There are two shorter (1.94 Å) and four longer (2.20 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one U6+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and two equivalent U6+ atoms to form a mixture of distorted corner and edge-sharing ONa3U2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaUO3 by Materials Project

NaUO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.43–2.96 Å. U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.16 Å) and two longer (2.17 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent U5+ atoms to form distorted corner-sharing ONa2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UO4 by Materials Project

Na2UO4 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–O bond distances ranging from 1.94–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UO4 by Materials Project

Na2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.08 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Na1+ and one U6+ atom. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent U6+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaUO4 by Materials Project

NaUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are six shorter (2.56 Å) and two longer (2.93 Å) Na–O bond lengths. U is bonded to eight O atoms to form edge-sharing UO8 hexagonal bipyramids. There are two shorter (1.88 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Na and three equivalent U atoms to form distorted ONaU3 trigonal pyramids that share corners with six equivalent ONa3U tetrahedra, corners with ten equivalent ONaU3 trigonal pyramids, edges with three equivalent ONa3U tetrahedra, and edges with three equivalent ONaU3 trigonal pyramids. In the second O site, O is bonded to three equivalent Na and one U atom to form distorted ONa3U tetrahedra that share corners with ten equivalent ONa3U tetrahedra, corners with six equivalent ONaU3 trigonal pyramids, edges with three equivalent ONa3U tetrahedra, and edges with three equivalent ONaU3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU3O8 by Materials Project

NaU3O8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.68 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. There are a spread of U–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Na1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2U2O7 by Materials Project

Na2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.75 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.82 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.90–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fourth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2U2O7 by Materials Project

Na2U2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.41 Å) and two longer (2.87 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.00 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of U–O bond distances ranging from 1.90–2.21 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 1.87–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and three U6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing ONa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗