Materials Data on MgMoAsO5 by Materials Project
MgMoAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two MoO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Mg–O bond distances ranging from 1.93–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two MoO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Mg–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MgO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent MoO6 octahedra, and an edgeedge with one MgO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.24 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MgO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent MoO6 octahedra, and an edgeedge with one MgO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.24 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MoO6 octahedra and corners with three MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As2+ site, As2+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MoO6 octahedra and corners with three MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one As2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one As2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo6+, and one As2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo6+, and one As2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mo6+, and one As2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mo6+, and one As2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Mo6+ atoms.