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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiU4P3O20 by Materials Project

LiU4P3O20 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.32 Å. In the second 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 1.78–2.54 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of U–O bond distances ranging from 1.78–2.53 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3U7(PO7)5 by Materials Project

Li3U7(PO7)5 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (2.09 Å) Li–O bond length. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of U–O bond distances ranging from 1.79–2.53 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.33 Å. In the third 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 1.83–2.57 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2U3(PO5)4 by Materials Project

Li2U3(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one UO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.45 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 1.79–2.63 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one U6+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2U3P2O15 by Materials Project

Li2U3P2O15 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.11 Å) Li–O bond length. 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 1.82–2.57 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.80 Å) and four longer (2.37 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiUPO6 by Materials Project

LiUPO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 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 four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second 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 1.82–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one P5+ atom.

36 MATERIALS SCIENCE↗