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Title: Materials Data on VZnF4 by Materials Project

Abstract

VZnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and corners with six equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.08–2.20 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent ZnF5 square pyramids, and edges with two equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded to five F1- atoms to form ZnF5 square pyramids that share corners with five VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one ZnF5 square pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–F bond distances ranging from 1.91–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120more » degrees geometry to one V2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one V2+ and two equivalent Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-3525
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; VZnF4; F-V-Zn
OSTI Identifier:
1320615
DOI:
https://doi.org/10.17188/1320615

Citation Formats

The Materials Project. Materials Data on VZnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320615.
The Materials Project. Materials Data on VZnF4 by Materials Project. United States. doi:https://doi.org/10.17188/1320615
The Materials Project. 2020. "Materials Data on VZnF4 by Materials Project". United States. doi:https://doi.org/10.17188/1320615. https://www.osti.gov/servlets/purl/1320615. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1320615,
title = {Materials Data on VZnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {VZnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and corners with six equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.08–2.20 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent ZnF5 square pyramids, and edges with two equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded to five F1- atoms to form ZnF5 square pyramids that share corners with five VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one ZnF5 square pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–F bond distances ranging from 1.91–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one V2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one V2+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1320615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}