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Title: Materials Data on Zn2TeCl2O3 by Materials Project

Abstract

Zn2TeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Cl1- atom to form distorted ZnClO4 trigonal bipyramids that share corners with three equivalent ZnCl2O2 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. The Zn–Cl bond length is 2.39 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Cl1- atoms to form distorted corner-sharing ZnCl2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.23 Å) and one longer (2.31 Å) Zn–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–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 Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planarmore » geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-557130
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zn2TeCl2O3; Cl-O-Te-Zn
OSTI Identifier:
1269712
DOI:
https://doi.org/10.17188/1269712

Citation Formats

The Materials Project. Materials Data on Zn2TeCl2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269712.
The Materials Project. Materials Data on Zn2TeCl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1269712
The Materials Project. 2020. "Materials Data on Zn2TeCl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1269712. https://www.osti.gov/servlets/purl/1269712. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269712,
title = {Materials Data on Zn2TeCl2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2TeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Cl1- atom to form distorted ZnClO4 trigonal bipyramids that share corners with three equivalent ZnCl2O2 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. The Zn–Cl bond length is 2.39 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Cl1- atoms to form distorted corner-sharing ZnCl2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.23 Å) and one longer (2.31 Å) Zn–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–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 Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms.},
doi = {10.17188/1269712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}