Materials Data on LiUAsO6 by Materials Project
LiUAsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three UO6 octahedra, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Li–O bond distances ranging from 2.03–2.45 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 equivalent AsO4 tetrahedra and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.38 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one As5+ atom.