Materials Data on Ba3Al2(Sb2O7)3 by Materials Project

Abstract

Ba3Al2(Sb2O7)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.21 Å. Al3+ is bonded to five O2- atoms to form distorted AlO5 square pyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one AlO5 square pyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.88–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid, an edgeedge with one AlO5 square pyramid, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.88–2.11 Å. In the third Sb5+ site, Sb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Al3+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Al3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one Al3+, and one Sb5+ atom.