Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe-H-K-O-P”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KFe2P2H5O11 by Materials Project

KFe2P2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KFe2P2H3O10 framework. In the KFe2P2H3O10 framework, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.22 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three 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 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe3P8(H11O18)2 by Materials Project

KFe3P8(H7O16)2(H2O)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of sixteen water molecules and two KFe3P8(H7O16)2 sheets oriented in the (0, 0, 1) direction. In each KFe3P8(H7O16)2 sheet, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Fe3P4H2O17 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↗
DOE OSTI2020

Materials Data on KFeP4(H2O7)2 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↗
DOE OSTI2020

Materials Data on KFeP4(HO3)4 by Materials Project

KFeP4(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KFeP4(HO3)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with two equivalent KO12 cuboctahedra, edges with six PHO3 tetrahedra, and faces with two equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.92–3.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 33–39°. The P–H bond length is 1.40 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one FeO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. 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 two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Fe3+, 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 distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗