Materials Data on Fe2MoP12 by Materials Project

Abstract

MoFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Mo–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. There are a spread of P–P bond distances ranging from 2.24–2.27 Å. In the second P1- site, P1- is bonded in a distorted single-bond geometry to one Mo6+, one Fe3+, and two P1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Fe3+, and two P1- atoms. In the fifth P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Fe3+, and two P1- atoms. In the sixth P1- site, P1- is bonded to one Mo6+ and three P1- atoms to form distorted PMoP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PMoP3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°.