Materials Data on AlBi3Sb2O11 by Materials Project

Abstract

Bi3(AlSb2)O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.92–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Al–O bond distances ranging from 1.91–2.00 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.94 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.89 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.96 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two AlO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two AlO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+, two Bi3+, and one Sb5+ atom.