U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1199959
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-V-Zn; V8ZnO24; crystal structure
- OSTI Identifier:
- 1717093
- DOI:
- https://doi.org/10.17188/1717093
Citation Formats
Materials Data on V8ZnO24 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1717093.
Materials Data on V8ZnO24 by Materials Project. United States. doi:https://doi.org/10.17188/1717093
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:Fri Jan 11 23:00:00 EST 2019
@article{osti_1717093,
title = {Materials Data on V8ZnO24 by 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}
}
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