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Title: Materials Data on CuPdF6 by Materials Project

Abstract

PdCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pd–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. Inmore » the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-1213075
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; CuPdF6; Cu-F-Pd
OSTI Identifier:
1684304
DOI:
https://doi.org/10.17188/1684304

Citation Formats

The Materials Project. Materials Data on CuPdF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684304.
The Materials Project. Materials Data on CuPdF6 by Materials Project. United States. doi:https://doi.org/10.17188/1684304
The Materials Project. 2020. "Materials Data on CuPdF6 by Materials Project". United States. doi:https://doi.org/10.17188/1684304. https://www.osti.gov/servlets/purl/1684304. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684304,
title = {Materials Data on CuPdF6 by Materials Project},
author = {The Materials Project},
abstractNote = {PdCuF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pd–F bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cu–F bond distances ranging from 1.92–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pd4+ and one Cu2+ atom.},
doi = {10.17188/1684304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}