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.