Materials Data on Zn2SeCl2O3 by Materials Project

Abstract

Zn2SeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2SeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first 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 2.04–2.21 Å. There are one shorter (2.46 Å) and one longer (2.87 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted 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 (2.22 Å) and one longer (2.25 Å) Zn–Cl bond lengths. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two 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 1-coordinate geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms.