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Title: Materials Data on K4Br2O by Materials Project

Abstract

K4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are one shorter (3.35 Å) and four longer (3.70 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.62 Å. All K–Br bond lengths are 3.58 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine K1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28627
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; K4Br2O; Br-K-O
OSTI Identifier:
1202715
DOI:
https://doi.org/10.17188/1202715

Citation Formats

The Materials Project. Materials Data on K4Br2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202715.
The Materials Project. Materials Data on K4Br2O by Materials Project. United States. doi:https://doi.org/10.17188/1202715
The Materials Project. 2020. "Materials Data on K4Br2O by Materials Project". United States. doi:https://doi.org/10.17188/1202715. https://www.osti.gov/servlets/purl/1202715. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202715,
title = {Materials Data on K4Br2O by Materials Project},
author = {The Materials Project},
abstractNote = {K4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are one shorter (3.35 Å) and four longer (3.70 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.62 Å. All K–Br bond lengths are 3.58 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine K1+ atoms.},
doi = {10.17188/1202715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}