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Title: Materials Data on Ba2Zr6BCl17 by Materials Project

Abstract

Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.15 Å) and four longer (3.60 Å) Ba–Cl bond lengths. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.34 Å. There are four shorter (2.59 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+more » and one Zr+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.67+ atoms.« less

Publication Date:
Other Number(s):
mp-568105
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; Ba2Zr6BCl17; B-Ba-Cl-Zr
OSTI Identifier:
1274247
DOI:
10.17188/1274247

Citation Formats

The Materials Project. Materials Data on Ba2Zr6BCl17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274247.
The Materials Project. Materials Data on Ba2Zr6BCl17 by Materials Project. United States. doi:10.17188/1274247.
The Materials Project. 2020. "Materials Data on Ba2Zr6BCl17 by Materials Project". United States. doi:10.17188/1274247. https://www.osti.gov/servlets/purl/1274247. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1274247,
title = {Materials Data on Ba2Zr6BCl17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.15 Å) and four longer (3.60 Å) Ba–Cl bond lengths. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.34 Å. There are four shorter (2.59 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Zr+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.67+ atoms.},
doi = {10.17188/1274247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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