Materials Data on Zn3Sn3(AsO4)4 by Materials Project

Abstract

Zn3Sn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with six AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.70 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.24–2.67 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.37–2.63 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 ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+, one Sn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Sn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Sn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Sn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom.