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Title: Materials Data on K2Pb3C3O9F2 by Materials Project

Abstract

K2Pb3C3O9F2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two K2Pb3C3O9F2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) K–O bond lengths. All K–F bond lengths are 3.11 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing PbO6F2 hexagonal bipyramids. All Pb–O bond lengths are 2.70 Å. Both Pb–F bond lengths are 2.46 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one F1- atom. The Pb–F bond length is 2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Pb2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two Pb2+ atoms to form distorted corner-sharing FK3Pb2 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1194624
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; K2Pb3C3O9F2; C-F-K-O-Pb
OSTI Identifier:
1708064
DOI:
https://doi.org/10.17188/1708064

Citation Formats

The Materials Project. Materials Data on K2Pb3C3O9F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708064.
The Materials Project. Materials Data on K2Pb3C3O9F2 by Materials Project. United States. doi:https://doi.org/10.17188/1708064
The Materials Project. 2020. "Materials Data on K2Pb3C3O9F2 by Materials Project". United States. doi:https://doi.org/10.17188/1708064. https://www.osti.gov/servlets/purl/1708064. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708064,
title = {Materials Data on K2Pb3C3O9F2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Pb3C3O9F2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two K2Pb3C3O9F2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) K–O bond lengths. All K–F bond lengths are 3.11 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing PbO6F2 hexagonal bipyramids. All Pb–O bond lengths are 2.70 Å. Both Pb–F bond lengths are 2.46 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one F1- atom. The Pb–F bond length is 2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Pb2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two Pb2+ atoms to form distorted corner-sharing FK3Pb2 trigonal bipyramids.},
doi = {10.17188/1708064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}