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Title: 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-more » 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.« less

Publication Date:
Other Number(s):
mp-557746
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; Zn2SeCl2O3; Cl-O-Se-Zn
OSTI Identifier:
1269987
DOI:
https://doi.org/10.17188/1269987

Citation Formats

The Materials Project. Materials Data on Zn2SeCl2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269987.
The Materials Project. Materials Data on Zn2SeCl2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1269987
The Materials Project. 2020. "Materials Data on Zn2SeCl2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1269987. https://www.osti.gov/servlets/purl/1269987. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269987,
title = {Materials Data on Zn2SeCl2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1269987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}