Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe-P-S”

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.

3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FePS3 by Materials Project

FePS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FePS3 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.53 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PS3)2 by Materials Project

Fe(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(PS3)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePS by Materials Project

FeSP is Spinel-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form FeP3S3 octahedra that share corners with eight equivalent FeP3S3 octahedra, corners with three equivalent PFe3S tetrahedra, corners with three equivalent SFe3P tetrahedra, and edges with two equivalent FeP3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.28 Å) and two longer (2.30 Å) Fe–P bond lengths. There are two shorter (2.20 Å) and one longer (2.21 Å) Fe–S bond lengths. P1- is bonded to three equivalent Fe3+ and one S2- atom to form PFe3S tetrahedra that share corners with three equivalent FeP3S3 octahedra, corners with four equivalent PFe3S tetrahedra, corners with nine equivalent SFe3P tetrahedra, and an edgeedge with one PFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Fe3+ and one P1- atom to form SFe3P tetrahedra that share corners with three equivalent FeP3S3 octahedra, corners with four equivalent SFe3P tetrahedra, corners with nine equivalent PFe3S tetrahedra, and an edgeedge with one SFe3P tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°.

36 MATERIALS SCIENCE↗