Materials Data on La6MnSb15 by Materials Project

Abstract

La6MnSb15 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 3.29–3.53 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 3.28–3.52 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.81 Å. Mn2+ is bonded in a 6-coordinate geometry to six Sb+1.33- atoms. There are a spread of Mn–Sb bond distances ranging from 2.61–2.82 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a distorted water-like geometry to two equivalent La3+, two equivalent Mn2+, and one Sb+1.33- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. All Sb–Sb bond lengths are 3.14 Å. In the third 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 two shorter (3.08 Å) and two longer (3.10 Å) Sb–Sb bond lengths. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Mn2+, and two equivalent Sb+1.33- atoms. In the sixth 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 seventh Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the eighth 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 (3.06 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.33- atoms.