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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Crystallographic registry in epitaxial V3O5 thin films

Crystallographic orientation plays a central role in determining transport properties in correlated oxides with low-hysteresis metal–insulator transitions. Here, V3O5 thin films were grown on Al2O3 (0001) and their crystallographic registry was evaluated using x-ray diffraction and cross-sectional transmission electron microscopy. θ–2θ measurements show a single out-of-plane orientation defined by the (202) reflection. Azimuthal φ-scans of the V3O5 (310) reflection exhibit twelve discrete maxima over 360°, indicating a finite set of in-plane orientations imposed by the substrate symmetry. High-resolution TEM and fast Fourier transform analysis confirm crystallographic coherence at the film–substrate interface. The electrical conductivity exhibits a metal–insulator transition at TMIT ≈ 423 K with no measurable thermal hysteresis and a total change of ~1.6 orders of magnitude between 300 and 480 K. These results establish crystallographic registry in epitaxial V3O5 thin films and provide a structurally well-defined system for future studies of orientation-dependent transport.\r\nT

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O5 by Materials Project

V3O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V3O5 sheet oriented in the (1, -1, 1) direction. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.34–2.21 Å. In the second V+3.33+ site, V+3.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.33 Å. In the third V+3.33+ site, V+3.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.54–2.21 Å. In the fourth V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.22–2.12 Å. In the fifth V+3.33+ site, V+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.59 Å. In the sixth V+3.33+ site, V+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.30–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O5 by Materials Project

V3O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.19 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–O bond distances ranging from 1.94–2.16 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fourth V+3.33+ site, V+3.33+ 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 41–58°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four V+3.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗