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Title: Materials Data on KPbBr3O by Materials Project

Abstract

KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.

Publication Date:
Other Number(s):
mp-1102208
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; KPbBr3O; Br-K-O-Pb
OSTI Identifier:
1685506
DOI:
https://doi.org/10.17188/1685506

Citation Formats

The Materials Project. Materials Data on KPbBr3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685506.
The Materials Project. Materials Data on KPbBr3O by Materials Project. United States. doi:https://doi.org/10.17188/1685506
The Materials Project. 2020. "Materials Data on KPbBr3O by Materials Project". United States. doi:https://doi.org/10.17188/1685506. https://www.osti.gov/servlets/purl/1685506. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685506,
title = {Materials Data on KPbBr3O by Materials Project},
author = {The Materials Project},
abstractNote = {KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.},
doi = {10.17188/1685506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}