Materials Data on LiMgAl(MoO4)3 by Materials Project

Abstract

LiMgAl(MoO4)3 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 five MoO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mo6+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom.