Materials Data on LaP3Au2 by Materials Project

Abstract

LaAu2P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to seven Au1- and six P+0.33- atoms. There are a spread of La–Au bond distances ranging from 3.38–3.73 Å. There are a spread of La–P bond distances ranging from 2.86–3.12 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to three equivalent La3+ and four P+0.33- atoms. There are two shorter (2.54 Å) and two longer (2.60 Å) Au–P bond lengths. In the second Au1- site, Au1- is bonded in a distorted trigonal non-coplanar geometry to four equivalent La3+ and three P+0.33- atoms. There are two shorter (2.47 Å) and one longer (2.53 Å) Au–P bond lengths. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Au1-, and one P+0.33- atom. The P–P bond length is 2.15 Å. In the second P+0.33- site, P+0.33- is bonded to one La3+, two equivalent Au1-, and one P+0.33- atom to form distorted PLaPAu2 trigonal pyramids that share corners with five equivalent PLa3Au3 octahedra and corners with two equivalent PLaPAu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–82°. In the third P+0.33- site, P+0.33- is bonded to three equivalent La3+ and three Au1- atoms to form distorted PLa3Au3 octahedra that share corners with five equivalent PLaPAu2 trigonal pyramids and edges with four equivalent PLa3Au3 octahedra.