Materials Data on Re6P13 by Materials Project

Abstract

Re6P13 is Hausmannite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to six P+1.77- atoms to form ReP6 octahedra that share corners with seven ReP6 octahedra, corners with five PRe2P2 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Re–P bond distances ranging from 2.35–2.54 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to six P+1.77- atoms to form distorted ReP6 octahedra that share corners with seven ReP6 octahedra, corners with six PRe2P2 tetrahedra, a cornercorner with one PRe3P trigonal pyramid, and edges with two equivalent ReP6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Re–P bond distances ranging from 2.29–2.72 Å. There are five inequivalent P+1.77- sites. In the first P+1.77- site, P+1.77- is bonded to three equivalent Re+3.83+ and one P+1.77- atom to form PRe3P trigonal pyramids that share corners with three equivalent ReP6 octahedra and corners with twelve PRe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 80°. The P–P bond length is 2.20 Å. In the second P+1.77- site, P+1.77- is bonded to two Re+3.83+ and two equivalent P+1.77- atoms to form distorted PRe2P2 tetrahedra that share corners with four ReP6 octahedra, corners with seven PRe2P2 tetrahedra, and a cornercorner with one PRe3P trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. Both P–P bond lengths are 2.16 Å. In the third P+1.77- site, P+1.77- is bonded in a 4-coordinate geometry to four Re+3.83+ atoms. In the fourth P+1.77- site, P+1.77- is bonded to three Re+3.83+ and one P+1.77- atom to form distorted PRe3P tetrahedra that share corners with two ReP6 octahedra, corners with nine PRe2P2 tetrahedra, and corners with two equivalent PRe3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–82°. The P–P bond length is 2.27 Å. In the fifth P+1.77- site, P+1.77- is bonded to two Re+3.83+ and two P+1.77- atoms to form distorted PRe2P2 tetrahedra that share corners with five ReP6 octahedra, corners with six PRe2P2 tetrahedra, and a cornercorner with one PRe3P trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–74°. The P–P bond length is 2.30 Å.