Materials Data on Pr2P3Au by Materials Project

Abstract

Pr2AuP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven P3- atoms to form distorted PrP7 pentagonal bipyramids that share corners with three equivalent PrP6 octahedra, corners with four equivalent PPr5P octahedra, corners with four equivalent PrP7 pentagonal bipyramids, corners with two equivalent AuP4 tetrahedra, edges with three equivalent PrP6 octahedra, edges with two equivalent PrP7 pentagonal bipyramids, edges with four equivalent AuP4 tetrahedra, and faces with two equivalent PrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–116°. There are a spread of Pr–P bond distances ranging from 2.90–3.17 Å. In the second Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 octahedra that share corners with three equivalent PrP7 pentagonal bipyramids, corners with four equivalent AuP4 tetrahedra, edges with six equivalent PrP6 octahedra, edges with three equivalent PrP7 pentagonal bipyramids, and an edgeedge with one AuP4 tetrahedra. There are a spread of Pr–P bond distances ranging from 2.91–3.04 Å. Au3+ is bonded to four P3- atoms to form distorted AuP4 tetrahedra that share corners with two equivalent PPr5P octahedra, corners with four equivalent PrP6 octahedra, corners with two equivalent PrP7 pentagonal bipyramids, corners with four equivalent AuP4 tetrahedra, an edgeedge with one PrP6 octahedra, and edges with four equivalent PrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–99°. There are a spread of Au–P bond distances ranging from 2.49–2.84 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Pr3+ and two equivalent Au3+ atoms to form distorted PPr4Au2 octahedra that share corners with five equivalent PPr5P octahedra and edges with seven PPr4Au2 octahedra. The corner-sharing octahedra tilt angles range from 19–64°. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent Au3+, and one P3- atom. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded to five Pr3+ and one P3- atom to form distorted PPr5P octahedra that share corners with five equivalent PPr4Au2 octahedra, corners with four equivalent PrP7 pentagonal bipyramids, corners with two equivalent AuP4 tetrahedra, and edges with seven PPr4Au2 octahedra. The corner-sharing octahedra tilt angles range from 19–64°.