Materials Data on Ti3Zn3(AsO4)4 by Materials Project

Abstract

Ti3Zn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.55 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AsO5 trigonal bipyramids and edges with two equivalent AsO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. 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 1.98–2.44 Å. In the second Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.20 Å) Zn–O bond lengths. There are two inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.92 Å. In the second As+3.50+ site, As+3.50+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of As–O bond distances ranging from 1.78–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Zn2+, and one As+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Zn2+, and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti4+ and one As+3.50+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one As+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one As+3.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Zn2+, and one As+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two As+3.50+ atoms.