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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 Zn4P6N12O by Materials Project

Zn4P6N12O crystallizes in the cubic I-43m space group. The structure is three-dimensional. Zn2+ is bonded to three equivalent N3- and one O2- atom to form distorted ZnN3O trigonal pyramids that share corners with six equivalent PN4 tetrahedra and corners with three equivalent ZnN3O trigonal pyramids. All Zn–N bond lengths are 2.06 Å. The Zn–O bond length is 2.10 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with four equivalent ZnN3O trigonal pyramids. All P–N bond lengths are 1.64 Å. N3- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2NO9 by Materials Project

Zn(PO4)2NO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nitroxyl molecules and one Zn(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zn(PO4)2 sheet, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.76 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP3NO9 by Materials Project

(Zn(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Zn(PO3)3 framework. In the Zn(PO3)3 framework, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zn–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPNO4 by Materials Project

(ZnPO4)2N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of eight ammonia molecules and one ZnPO4 framework. In the ZnPO4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.95 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.95 Å) Zn–O bond length. 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 four ZnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 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 ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPNO4 by Materials Project

(ZnPO4)2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one ZnPO4 framework. In the ZnPO4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.96 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.97 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 four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗