Materials Data on LiMg4Al(MoO4)6 by Materials Project
LiMg4Al(MoO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–64°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo6+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mo6+, and one Al3+ atom.