Materials Data on La3Ge6(Pd2Pt)2 by Materials Project

Abstract

La3Ge6(PtPd2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and four longer (3.45 Å) La–Ge bond lengths. In the third La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.27 Å) and four longer (3.45 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Ge bond lengths. In the fifth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.39 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.56 Å) Pt–Ge bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four La and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.