DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3Zr6BeCl18 by Materials Project

Abstract

Ba3BeZr6Cl18 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Cl atoms. There are three shorter (3.14 Å) and six longer (3.56 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded to six equivalent Cl atoms to form distorted BaCl6 octahedra that share corners with six equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ba–Cl bond lengths are 3.18 Å. Be is bonded in an octahedral geometry to six equivalent Zr atoms. All Be–Zr bond lengths are 2.35 Å. Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one BaCl6 octahedra, a cornercorner with one ZrBeCl5 octahedra, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometrymore » to one Ba and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two Ba and one Zr atom.« less

Authors:
Publication Date:
Other Number(s):
mp-569563
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; Ba3Zr6BeCl18; Ba-Be-Cl-Zr
OSTI Identifier:
1275155
DOI:
https://doi.org/10.17188/1275155

Citation Formats

The Materials Project. Materials Data on Ba3Zr6BeCl18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275155.
The Materials Project. Materials Data on Ba3Zr6BeCl18 by Materials Project. United States. doi:https://doi.org/10.17188/1275155
The Materials Project. 2020. "Materials Data on Ba3Zr6BeCl18 by Materials Project". United States. doi:https://doi.org/10.17188/1275155. https://www.osti.gov/servlets/purl/1275155. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275155,
title = {Materials Data on Ba3Zr6BeCl18 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3BeZr6Cl18 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Cl atoms. There are three shorter (3.14 Å) and six longer (3.56 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded to six equivalent Cl atoms to form distorted BaCl6 octahedra that share corners with six equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ba–Cl bond lengths are 3.18 Å. Be is bonded in an octahedral geometry to six equivalent Zr atoms. All Be–Zr bond lengths are 2.35 Å. Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one BaCl6 octahedra, a cornercorner with one ZrBeCl5 octahedra, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two Ba and one Zr atom.},
doi = {10.17188/1275155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}