Materials Data on Ba2Sb3 by Materials Project

Abstract

Ba2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–4.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.60–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded to eight Sb+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSb8 hexagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.56–3.78 Å. There are six inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.93 Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.91 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 3.08 Å. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms.