Materials Data on Ba2(SnSb2)3 by Materials Project

Abstract

Ba2Sn3Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.90 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Sn–Sb bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four Sb2- atoms to form corner-sharing SnSb4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Sn–Sb bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Sn–Sb bond lengths. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.98 Å. In the second Sb2- site, Sb2- is bonded to two Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the third Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Sn+2.67+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the fifth Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the sixth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms.