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Title: Materials Data on V8ZnO24 by Materials Project

Abstract

V8ZnO24 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V8ZnO24 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.15 Å. In the fourth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.61–1.84 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–2.05 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to fivemore » O atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. In the seventh V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–2.13 Å. In the eighth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.61–1.84 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are four shorter (1.91 Å) and two longer (2.49 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.90–2.50 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one V atom. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one V and one Zn atom. In the seventeenth O site, O is bonded in a single-bond geometry to one V atom. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one V atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one V and one Zn atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Zn atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199959
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; V8ZnO24; O-V-Zn
OSTI Identifier:
1717093
DOI:
https://doi.org/10.17188/1717093

Citation Formats

The Materials Project. Materials Data on V8ZnO24 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717093.
The Materials Project. Materials Data on V8ZnO24 by Materials Project. United States. doi:https://doi.org/10.17188/1717093
The Materials Project. 2019. "Materials Data on V8ZnO24 by Materials Project". United States. doi:https://doi.org/10.17188/1717093. https://www.osti.gov/servlets/purl/1717093. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1717093,
title = {Materials Data on V8ZnO24 by Materials Project},
author = {The Materials Project},
abstractNote = {V8ZnO24 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V8ZnO24 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.15 Å. In the fourth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.61–1.84 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–2.05 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. In the seventh V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–2.13 Å. In the eighth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.61–1.84 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are four shorter (1.91 Å) and two longer (2.49 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.90–2.50 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one V atom. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one V and one Zn atom. In the seventeenth O site, O is bonded in a single-bond geometry to one V atom. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one V atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one V and one Zn atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Zn atom.},
doi = {10.17188/1717093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}