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Title: Materials Data on KHfPdF7 by Materials Project

Abstract

KHfPdF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with four equivalent PdF6 octahedra and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Hf–F bond distances ranging from 2.00–2.14 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent HfF7 pentagonal bipyramids and an edgeedge with one HfF7 pentagonal bipyramid. There are four shorter (2.20 Å) and two longer (2.23 Å) Pd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Hf4+ atom. In the fourth F1- site, F1- ismore » bonded in a 3-coordinate geometry to two equivalent K1+, one Hf4+, and one Pd2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17429
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; KHfPdF7; F-Hf-K-Pd
OSTI Identifier:
1192501
DOI:
https://doi.org/10.17188/1192501

Citation Formats

The Materials Project. Materials Data on KHfPdF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192501.
The Materials Project. Materials Data on KHfPdF7 by Materials Project. United States. doi:https://doi.org/10.17188/1192501
The Materials Project. 2020. "Materials Data on KHfPdF7 by Materials Project". United States. doi:https://doi.org/10.17188/1192501. https://www.osti.gov/servlets/purl/1192501. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192501,
title = {Materials Data on KHfPdF7 by Materials Project},
author = {The Materials Project},
abstractNote = {KHfPdF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with four equivalent PdF6 octahedra and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Hf–F bond distances ranging from 2.00–2.14 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent HfF7 pentagonal bipyramids and an edgeedge with one HfF7 pentagonal bipyramid. There are four shorter (2.20 Å) and two longer (2.23 Å) Pd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Hf4+, and one Pd2+ atom.},
doi = {10.17188/1192501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}