Materials Data on ZnIn2(SeO3)4 by Materials Project

Abstract

ZnIn2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnIn2(SeO3)4 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zn–O bond distances ranging from 2.08–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.