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Title: Materials Data on K8Zr6BBr20 by Materials Project

Abstract

K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) K–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Zr+2.50+ atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent K1+ atoms to form corner-sharing BrK4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-866664
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; K8Zr6BBr20; B-Br-K-Zr
OSTI Identifier:
1311655
DOI:
https://doi.org/10.17188/1311655

Citation Formats

The Materials Project. Materials Data on K8Zr6BBr20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311655.
The Materials Project. Materials Data on K8Zr6BBr20 by Materials Project. United States. doi:https://doi.org/10.17188/1311655
The Materials Project. 2020. "Materials Data on K8Zr6BBr20 by Materials Project". United States. doi:https://doi.org/10.17188/1311655. https://www.osti.gov/servlets/purl/1311655. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1311655,
title = {Materials Data on K8Zr6BBr20 by Materials Project},
author = {The Materials Project},
abstractNote = {K8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) K–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of corner and edge-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Zr+2.50+ atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent K1+ atoms to form corner-sharing BrK4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.},
doi = {10.17188/1311655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}