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Title: Materials Data on VZnSF5 by Materials Project

Abstract

VZnSF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with two equivalent ZnSF3 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.94–2.00 Å. In the second V5+ site, V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and a cornercorner with one ZnSF3 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.79–1.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one S2- and three F1- atoms to form distorted ZnSF3 tetrahedra that share corners with three VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. The Zn–S bond length is 2.29 Å. There are a spread of Zn–F bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one S2- and three F1- atoms. The Zn–S bondmore » length is 2.29 Å. There are a spread of Zn–F bond distances ranging from 1.96–1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Zn2+, one S2-, and three F1- atoms. The S–S bond length is 2.00 Å. There are one shorter (3.17 Å) and two longer (3.32 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Zn2+, one S2-, and three F1- atoms. There are a spread of S–F bond distances ranging from 3.16–3.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one S2- atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-3340
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; VZnSF5; F-S-V-Zn
OSTI Identifier:
1320525
DOI:
https://doi.org/10.17188/1320525

Citation Formats

The Materials Project. Materials Data on VZnSF5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1320525.
The Materials Project. Materials Data on VZnSF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320525
The Materials Project. 2017. "Materials Data on VZnSF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320525. https://www.osti.gov/servlets/purl/1320525. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1320525,
title = {Materials Data on VZnSF5 by Materials Project},
author = {The Materials Project},
abstractNote = {VZnSF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with two equivalent ZnSF3 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.94–2.00 Å. In the second V5+ site, V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and a cornercorner with one ZnSF3 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.79–1.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one S2- and three F1- atoms to form distorted ZnSF3 tetrahedra that share corners with three VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. The Zn–S bond length is 2.29 Å. There are a spread of Zn–F bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one S2- and three F1- atoms. The Zn–S bond length is 2.29 Å. There are a spread of Zn–F bond distances ranging from 1.96–1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Zn2+, one S2-, and three F1- atoms. The S–S bond length is 2.00 Å. There are one shorter (3.17 Å) and two longer (3.32 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Zn2+, one S2-, and three F1- atoms. There are a spread of S–F bond distances ranging from 3.16–3.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one S2- atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms.},
doi = {10.17188/1320525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}