Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba-Fe-H-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.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Fe3P6HO22 by Materials Project

Ba2Fe3P6HO22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.01 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 1.99–2.09 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 1.94–2.12 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 three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are eleven 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 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFePHO5 by Materials Project

BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗