Materials Data on La6CuSb15 by Materials Project

Abstract

La6CuSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.47 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. Cu1+ is bonded in a 4-coordinate geometry to six Sb+1.27- atoms. There are a spread of Cu–Sb bond distances ranging from 2.59–3.17 Å. There are ten inequivalent Sb+1.27- sites. In the first Sb+1.27- site, Sb+1.27- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Cu1+, and five Sb+1.27- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.21 Å. In the second Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.27- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to three La3+, one Cu1+, and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Sb–Sb bond lengths. In the fourth Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.27- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Sb–Sb bond lengths. In the fifth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Sb–Sb bond lengths. In the sixth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. In the seventh Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu1+ atoms. In the eighth Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.27- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) Sb–Sb bond lengths. In the ninth Sb+1.27- site, Sb+1.27- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.27- site, Sb+1.27- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.27- atoms.