Materials Data on Ba3Al4(Sb2O7)3 by Materials Project
Ba3Al4(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 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.18 Å. In the second 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 2.70–3.05 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SbO4 tetrahedra and an edgeedge with one SbO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SbO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. There are three inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.88–1.94 Å. In the second Sb4+ site, Sb4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.00 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Sb4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Sb4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb4+ atom.