Materials Data on Zn2SeCl2O3 by Materials Project

Abstract

Zn2SeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Zn2SeO3Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Zn–O bond lengths. There are one shorter (2.23 Å) and one longer (2.24 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.20 Å. There are one shorter (2.46 Å) and one longer (2.80 Å) Zn–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Zn2+ atoms.