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Title: Materials Data on VZn2IO7 by Materials Project

Abstract

VZn2O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with two equivalent VO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.01–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degreesmore » geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Zn2+, and one I5+ atom. The O–I bond length is 2.26 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 4-coordinate geometry to four O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1190901
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; VZn2IO7; I-O-V-Zn
OSTI Identifier:
1745843
DOI:
https://doi.org/10.17188/1745843

Citation Formats

The Materials Project. Materials Data on VZn2IO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745843.
The Materials Project. Materials Data on VZn2IO7 by Materials Project. United States. doi:https://doi.org/10.17188/1745843
The Materials Project. 2020. "Materials Data on VZn2IO7 by Materials Project". United States. doi:https://doi.org/10.17188/1745843. https://www.osti.gov/servlets/purl/1745843. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745843,
title = {Materials Data on VZn2IO7 by Materials Project},
author = {The Materials Project},
abstractNote = {VZn2O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with two equivalent VO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.01–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Zn2+, and one I5+ atom. The O–I bond length is 2.26 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 4-coordinate geometry to four O2- atoms.},
doi = {10.17188/1745843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}