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Title: Materials Data on VZnO2 by Materials Project

Abstract

VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.80–2.02 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spreadmore » of V–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.08 Å. In the third Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.26 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V2+ and two Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5157
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; VZnO2; O-V-Zn
OSTI Identifier:
1321291
DOI:
https://doi.org/10.17188/1321291

Citation Formats

The Materials Project. Materials Data on VZnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321291.
The Materials Project. Materials Data on VZnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321291
The Materials Project. 2020. "Materials Data on VZnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321291. https://www.osti.gov/servlets/purl/1321291. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1321291,
title = {Materials Data on VZnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.80–2.02 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.08 Å. In the third Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.26 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V2+ and two Zn2+ atoms.},
doi = {10.17188/1321291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}