Materials Data on VZnSF5 by Materials Project

Dataset · Tue May 09 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1320525· OSTI ID:1320525

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1320525
• Report Number(s): mvc-3340
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-S-V-Zn
VZnSF5
crystal structure