Materials Data on La6ZnSb15 by Materials Project

Abstract

La6ZnSb15 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 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.48 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.61 Å. Zn2+ is bonded in a 4-coordinate geometry to six Sb+1.33- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–3.33 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 3.08–3.12 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are one shorter (3.05 Å) and one longer (3.09 Å) Sb–Sb bond lengths. In the third Sb+1.33- site, Sb+1.33- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Zn2+, and five Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.25 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the fifth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Zn2+, and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Zn2+, and two equivalent Sb+1.33- atoms. There are one shorter (3.08 Å) and one longer (3.42 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.26 Å) Sb–Sb bond lengths. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and four Sb+1.33- atoms.