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Title: Materials Data on Ba2Zn2ClF7 by Materials Project

Abstract

Ba2Zn2F7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.78–3.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.58 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.55 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. Cl1- is bonded in a 2-coordinate geometrymore » to three equivalent Ba2+ and two Zn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-555271
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; Ba2Zn2ClF7; Ba-Cl-F-Zn
OSTI Identifier:
1268720
DOI:
10.17188/1268720

Citation Formats

The Materials Project. Materials Data on Ba2Zn2ClF7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1268720.
The Materials Project. Materials Data on Ba2Zn2ClF7 by Materials Project. United States. doi:10.17188/1268720.
The Materials Project. 2017. "Materials Data on Ba2Zn2ClF7 by Materials Project". United States. doi:10.17188/1268720. https://www.osti.gov/servlets/purl/1268720. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1268720,
title = {Materials Data on Ba2Zn2ClF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Zn2F7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.78–3.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.58 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.55 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Zn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom.},
doi = {10.17188/1268720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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