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Title: Materials Data on Zr6BCl14 by Materials Project

Abstract

Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- ismore » bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1203708
Report Number(s):
mp-29358
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Zr6BCl14; B-Cl-Zr

Citation Formats

The Materials Project. Materials Data on Zr6BCl14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203708.
The Materials Project. Materials Data on Zr6BCl14 by Materials Project. United States. https://doi.org/10.17188/1203708
The Materials Project. 2020. "Materials Data on Zr6BCl14 by Materials Project". United States. https://doi.org/10.17188/1203708. https://www.osti.gov/servlets/purl/1203708.
@article{osti_1203708,
title = {Materials Data on Zr6BCl14 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms.},
doi = {10.17188/1203708},
url = {https://www.osti.gov/biblio/1203708}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}