Materials Data on Li3U7(AsO7)5 by Materials Project

Abstract

Li3U7(AsO7)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three 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 and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Li–O bond distances ranging from 1.85–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.64 Å. There are seven 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, corners with four AsO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.26 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 and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.30 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 equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.79–2.55 Å. In the fourth 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 AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. In the fifth 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 1.82–2.58 Å. In the sixth 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 1.83–2.61 Å. In the seventh U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.79–2.34 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are twenty-one 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 distorted single-bond geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and 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 one Li1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two U6+ atoms.