Materials Data on Na3Mg4(MoO4)6 by Materials Project

Abstract

Na3Mg4(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.24–2.36 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Na, one Mg, and one Mo atom.