Materials Data on MgSnAsO5 by Materials Project

Abstract

MgSnAsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.51 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.51 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.19 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.22 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.22 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.90 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.67 Å) and three longer (1.72 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of As–O bond distances ranging from 1.66–1.73 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.91 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sn3+ atoms.