Materials Data on ZnSnAsO5 by Materials Project
ZnSnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.72 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.25 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.27–2.57 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 four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. 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 43–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one As5+ atom. 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 bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Sn3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Sn3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Sn3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Sn3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Sn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and two Sn3+ atoms.