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Title: Materials Data on KLi3PbO4 by Materials Project

Abstract

KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with onemore » PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.« less

Publication Date:
Other Number(s):
mp-559106
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; KLi3PbO4; K-Li-O-Pb
OSTI Identifier:
1270675
DOI:
10.17188/1270675

Citation Formats

The Materials Project. Materials Data on KLi3PbO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270675.
The Materials Project. Materials Data on KLi3PbO4 by Materials Project. United States. doi:10.17188/1270675.
The Materials Project. 2020. "Materials Data on KLi3PbO4 by Materials Project". United States. doi:10.17188/1270675. https://www.osti.gov/servlets/purl/1270675. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270675,
title = {Materials Data on KLi3PbO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.},
doi = {10.17188/1270675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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