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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VAs2H4O9 by Materials Project

VAs2H4O9 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two VAs2H4O9 sheets oriented in the (0, 0, 1) direction. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAs2H4O9 by Materials Project

VAs2H4O9 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.45 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. The O–H bond length is 0.98 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAs2H4O9 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↗