Materials Data on Sr6Al12Bi2O27 by Materials Project

Abstract

Sr6Al12Bi2O27 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.79 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six AlO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.73 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two Al3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two Al3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms.