Materials Data on Ba11Sb10 by Materials Project

Abstract

Ba11Sb10 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.46–3.73 Å. In the second Ba2+ site, Ba2+ is bonded to eight Sb+2.20- atoms to form distorted BaSb8 hexagonal bipyramids that share corners with four equivalent BaSb7 pentagonal bipyramids, edges with four BaSb7 pentagonal bipyramids, a faceface with one BaSb8 hexagonal bipyramid, and faces with two equivalent BaSb7 pentagonal bipyramids. There are four shorter (3.70 Å) and four longer (4.00 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded to seven Sb+2.20- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb8 hexagonal bipyramids, corners with seven BaSb7 pentagonal bipyramids, an edgeedge with one BaSb8 hexagonal bipyramid, edges with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.51–3.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven Sb+2.20- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with four equivalent BaSb7 pentagonal bipyramids, an edgeedge with one BaSb8 hexagonal bipyramid, an edgeedge with one BaSb7 pentagonal bipyramid, a faceface with one BaSb8 hexagonal bipyramid, and faces with four BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–3.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–4.26 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.32–3.91 Å. There are six inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 6-coordinate geometry to eight Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.95 Å. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to seven Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.95 Å. In the sixth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.81 Å.