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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 K2P2O5F2 by Materials Project

K2P2O5F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.75–3.06 Å. There are one shorter (3.03 Å) and one longer (3.36 Å) K–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form corner-sharing PO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. The P–F bond length is 1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP(OF)2 by Materials Project

KP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. There are one shorter (2.87 Å) and one longer (3.18 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PO3F by Materials Project

K2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. The K–F bond length is 2.81 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form distorted KO7F hexagonal bipyramids that share corners with six equivalent KO7F hexagonal bipyramids, corners with two equivalent PO3F tetrahedra, edges with two equivalent KO7F hexagonal bipyramids, and edges with three equivalent PO3F tetrahedra. There are a spread of K–O bond distances ranging from 2.92–3.07 Å. The K–F bond length is 2.72 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO7F hexagonal bipyramids and edges with three equivalent KO7F hexagonal bipyramids. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3PO3F2 by Materials Project

K3PO3F2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.68 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All K–O bond lengths are 3.02 Å. There are two shorter (2.66 Å) and two longer (2.74 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.70 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 3.06–3.12 Å. There are two shorter (2.79 Å) and two longer (3.11 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°.

36 MATERIALS SCIENCE↗