Materials Data on MgU(MoO4)4 by Materials Project

Abstract

MgU(MoO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form MgO7 pentagonal bipyramids that share corners with four MoO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mg–O bond distances ranging from 2.14–2.33 Å. U6+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with four MoO6 octahedra, corners with two equivalent MgO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of U–O bond distances ranging from 1.86–2.35 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one MgO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra, a cornercorner with one MgO7 pentagonal bipyramid, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one MgO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ 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 distorted linear geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Mo6+ atoms.