Materials Data on Ba3Sb2Se7 by Materials Project
Ba3Sb2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.58 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the second Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.74 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sb4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Sb4+, and one Se2- atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb4+ atom. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids.