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DOE OSTI2019

Materials Data on VPH11O9 by Materials Project

VP(HO)7(H2O)2 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional and consists of eight water molecules and one VP(HO)7 framework. In the VP(HO)7 framework, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on VPH11O9 by Materials Project

(VPH4O7)2(H2)5(H2O2)2 crystallizes in the tetragonal P4_1 space group. The structure is one-dimensional and consists of twelve dihydrogen molecules; four water water molecules; and two VPH4O7 ribbons oriented in the (0, 0, 1) direction. In each VPH4O7 ribbon, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on VPH11O9 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↗