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DOE OSTI2020

Materials Data on La(FeP3)4 by Materials Project

LaFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent P1- atoms to form LaP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All La–P bond lengths are 3.01 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent LaP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one La3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.38 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La(FeP)2 by Materials Project

LaFe2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.16 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.20 Å. P3- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗