Materials Data on BaZnTeCl2O3 by Materials Project

Abstract

BaZnTeO3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.90 Å. Both Ba–Cl bond lengths are 3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.22 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.68 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to two equivalent O2- and two Cl1- atoms. Both Zn–O bond lengths are 2.03 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. The Zn–Cl bond length is 2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ba2+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.