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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VP2(NO4)2 by Materials Project

VP2(NO4)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one VP2(NO4)2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and four longer (2.03 Å) V–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPN2O5 by Materials Project

VOPO4N2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules and one VOPO4 ribbon oriented in the (0, 1, 0) direction. In the VOPO4 ribbon, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.60–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPNO5 by Materials Project

(VOPO4)2N2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of eight ammonia molecules and one VOPO4 framework. In the VOPO4 framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPNO6 by Materials Project

VOPO4NO crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight nitroxyl molecules and four VOPO4 ribbons oriented in the (1, 0, 0) direction. In each VOPO4 ribbon, V4+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.03 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.52 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2P2NO11 by Materials Project

(V2P2O11)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one V2P2O11 framework. In the V2P2O11 framework, there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.98 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. The O–O bond length is 3.00 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗