Materials Data on La4Cu5Sb8 by Materials Project

Abstract

La4Cu5Sb8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.32 Å) and four longer (3.42 Å) La–Sb bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) La–Sb bond lengths. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.34 Å) and four longer (3.43 Å) La–Sb bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.70 Å) Cu–Sb bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.70 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five Sb+2.25- atoms. There are one shorter (2.49 Å) and four longer (2.66 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 10-coordinate geometry to four La3+, two equivalent Cu+1.20+, and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the third Sb+2.25- site, Sb+2.25- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Cu+1.20+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms. In the fifth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms. In the sixth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms.