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Title: Materials Data on Zn2TeBr2O3 by Materials Project

Abstract

Zn2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Br2 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 Br1- atom to form distorted ZnBrO4 square pyramids that share corners with two equivalent ZnBrO4 square pyramids and corners with three equivalent ZnBr2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.22 Å. The Zn–Br bond length is 2.53 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Br1- atoms to form distorted corner-sharing ZnBr2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.37 Å) and one longer (2.45 Å) Zn–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 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 Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometrymore » to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-558350
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zn2TeBr2O3; Br-O-Te-Zn
OSTI Identifier:
1270295
DOI:
10.17188/1270295

Citation Formats

The Materials Project. Materials Data on Zn2TeBr2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270295.
The Materials Project. Materials Data on Zn2TeBr2O3 by Materials Project. United States. doi:10.17188/1270295.
The Materials Project. 2020. "Materials Data on Zn2TeBr2O3 by Materials Project". United States. doi:10.17188/1270295. https://www.osti.gov/servlets/purl/1270295. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270295,
title = {Materials Data on Zn2TeBr2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Br2 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 Br1- atom to form distorted ZnBrO4 square pyramids that share corners with two equivalent ZnBrO4 square pyramids and corners with three equivalent ZnBr2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.22 Å. The Zn–Br bond length is 2.53 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Br1- atoms to form distorted corner-sharing ZnBr2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.37 Å) and one longer (2.45 Å) Zn–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 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 Te4+ atom. In the second O2- site, O2- is bonded in a 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 Zn2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.},
doi = {10.17188/1270295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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