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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V3O8 by Materials Project

V3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 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 1.60–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three 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 single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O8 by Materials Project

V3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form edge-sharing VO6 octahedra. There is four shorter (1.88 Å) and two longer (1.96 Å) V–O bond length. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent V atoms. In the second O site, O is bonded in a linear geometry to two V atoms. In the third O site, O is bonded in a water-like geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3H4NO8 by Materials Project

NH4V3O8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(NO4)2 by Materials Project

V3O8N2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of four ammonia molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms.

36 MATERIALS SCIENCE↗