Materials Data on LaAs2Pd3 by Materials Project

Abstract

LaPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of La–Pd bond distances ranging from 3.27–3.63 Å. There are a spread of La–As bond distances ranging from 3.18–3.28 Å. In the second La site, La is bonded to six Pd and six As atoms to form LaAs6Pd6 cuboctahedra that share edges with four equivalent PdLa4As4Pd4 cuboctahedra and faces with two equivalent LaAs6Pd6 cuboctahedra. There are four shorter (3.20 Å) and two longer (3.22 Å) La–Pd bond lengths. There are two shorter (3.21 Å) and four longer (3.24 Å) La–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.03 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La, five Pd, and four As atoms. All Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–As bond distances ranging from 2.45–2.72 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four As atoms. The Pd–Pd bond length is 2.80 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.78 Å. In the fourth Pd site, Pd is bonded to four equivalent La, four equivalent Pd, and four As atoms to form distorted PdLa4As4Pd4 cuboctahedra that share edges with four equivalent LaAs6Pd6 cuboctahedra and faces with two equivalent PdLa4As4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.75 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La, one Pd, and four As atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three La and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent La and seven Pd atoms.