Materials Data on Ce2P3Au by Materials Project

Abstract

Ce2AuP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 octahedra that share corners with four equivalent AuP4 tetrahedra, edges with six equivalent CeP6 octahedra, and an edgeedge with one AuP4 tetrahedra. There are a spread of Ce–P bond distances ranging from 2.91–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ce–P bond distances ranging from 2.87–3.10 Å. Au3+ is bonded to four P3- atoms to form distorted AuP4 tetrahedra that share corners with two equivalent PCe5P octahedra, corners with four equivalent CeP6 octahedra, corners with four equivalent AuP4 tetrahedra, and an edgeedge with one CeP6 octahedra. The corner-sharing octahedra tilt angles range from 15–100°. There are a spread of Au–P bond distances ranging from 2.45–2.79 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ce3+ and two equivalent Au3+ atoms to form distorted PCe4Au2 octahedra that share corners with five equivalent PCe5P octahedra and edges with seven PCe4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four equivalent Ce3+, 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 Ce3+ and one P3- atom to form distorted PCe5P octahedra that share corners with five equivalent PCe4Au2 octahedra, corners with two equivalent AuP4 tetrahedra, and edges with seven PCe4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–64°.