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Title: Materials Data on Li2PdF6 by Materials Project

Abstract

Li2PdF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent PdF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (2.07 Å) and two longer (2.08 Å) Li–F bond lengths. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Pd–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom.

Publication Date:
Other Number(s):
mp-13985
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; Li2PdF6; F-Li-Pd
OSTI Identifier:
1189860
DOI:
https://doi.org/10.17188/1189860

Citation Formats

The Materials Project. Materials Data on Li2PdF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189860.
The Materials Project. Materials Data on Li2PdF6 by Materials Project. United States. doi:https://doi.org/10.17188/1189860
The Materials Project. 2020. "Materials Data on Li2PdF6 by Materials Project". United States. doi:https://doi.org/10.17188/1189860. https://www.osti.gov/servlets/purl/1189860. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1189860,
title = {Materials Data on Li2PdF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2PdF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent PdF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (2.07 Å) and two longer (2.08 Å) Li–F bond lengths. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Pd–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Pd4+ atom.},
doi = {10.17188/1189860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}