Materials Data on Nd2P3Au by Materials Project

Abstract

Nd2AuP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Nd–P bond distances ranging from 2.86–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.88–3.05 Å. Au3+ is bonded to four P3- atoms to form AuP4 tetrahedra that share corners with two equivalent PNd5P octahedra and corners with four equivalent AuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Au–P bond distances ranging from 2.49–2.76 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Nd3+ and two equivalent Au3+ atoms to form PNd4Au2 octahedra that share corners with five equivalent PNd5P octahedra and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. In the second P3- site, P3- is bonded to five Nd3+ and one P3- atom to form distorted PNd5P octahedra that share corners with five equivalent PNd4Au2 octahedra, corners with two equivalent AuP4 tetrahedra, and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Nd3+, two equivalent Au3+, and one P3- atom.