Materials Data on ReP4 by Materials Project

Abstract

ReP4 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Re4+ is bonded to six P1- atoms to form ReP6 octahedra that share corners with two equivalent ReP6 octahedra, corners with fourteen PRe2P2 tetrahedra, and an edgeedge with one ReP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Re–P bond distances ranging from 2.36–2.54 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra, corners with eleven PReP3 tetrahedra, and an edgeedge with one PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra and corners with thirteen PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The P–P bond length is 2.27 Å. In the third P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°.