DOI: 10.17188/1708068
title: Materials Data on Na2Mg5(MoO4)6 by Materials Project

description: Na2Mg5(MoO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.23–2.38 Å. There are five 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 NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.20 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 MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the third 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 MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the fourth 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 NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.17 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 NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 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 NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third 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 NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the fourth 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 MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the fifth 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 NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the sixth 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 MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 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 two Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees 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 distorted trigonal planar geometry to two Na1+ 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 trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one 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 linear geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom.