Materials Data on La4Cu5As8 by Materials Project

Abstract

La4Cu5As8 crystallizes in the orthorhombic Amm2 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 As+2.25- atoms. There are four shorter (3.11 Å) and four longer (3.21 Å) La–As bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are four shorter (3.12 Å) and four longer (3.22 Å) La–As bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are a spread of La–As bond distances ranging from 3.11–3.26 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight As+2.25- atoms. There are a spread of La–As bond distances ranging from 3.10–3.25 Å. There are two inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four As+2.25- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–As bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five As+2.25- atoms. There are one shorter (2.45 Å) and four longer (2.54 Å) Cu–As bond lengths. There are five inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Cu+1.20+ atoms. In the second As+2.25- site, As+2.25- is bonded in a 9-coordinate geometry to four La3+ and five Cu+1.20+ atoms. In the third As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Cu+1.20+ atoms. In the fourth As+2.25- site, As+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Cu+1.20+ atoms. In the fifth As+2.25- site, As+2.25- is bonded in a 1-coordinate geometry to four La3+, one Cu+1.20+, and two equivalent As+2.25- atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) As–As bond lengths.