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Title: Materials Data on Na2GeF6 by Materials Project

Abstract

Na2GeF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent GeF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one GeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Na–F bond distances ranging from 2.34–2.46 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent GeF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent GeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. All Ge–F bond lengths are 1.84 Å. In the second Ge4+ site, Ge4+ is bonded tomore » six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-17297
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; Na2GeF6; F-Ge-Na
OSTI Identifier:
1192437
DOI:
https://doi.org/10.17188/1192437

Citation Formats

The Materials Project. Materials Data on Na2GeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192437.
The Materials Project. Materials Data on Na2GeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1192437
The Materials Project. 2020. "Materials Data on Na2GeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1192437. https://www.osti.gov/servlets/purl/1192437. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192437,
title = {Materials Data on Na2GeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2GeF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent GeF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one GeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Na–F bond distances ranging from 2.34–2.46 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent GeF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent GeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. All Ge–F bond lengths are 1.84 Å. In the second Ge4+ site, Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ge4+ atom.},
doi = {10.17188/1192437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}