Materials Data on Mg3Sn3(AsO4)4 by Materials Project
Mg3Sn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.69 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Sn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, two Sn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.