Materials Data on VZnO2 by Materials Project
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 a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 2.02–2.20 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 2.01–2.25 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 2.01–2.30 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 2.05–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.20 Å. In the second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.30 Å. In the third Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 1.87 Å. In the fourth Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn tetrahedra. 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 to three V2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn tetrahedra. In the fifth O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three V2+ and two equivalent Zn2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1318576
- Report Number(s):
- mvc-12579
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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