Materials Data on GaBi3Sb2O11 by Materials Project

Abstract

GaBi3Sb2O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ga–O bond distances ranging from 2.01–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ga–O bond distances ranging from 1.98–2.07 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 2.40–2.66 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 2.27–2.80 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 2.25–2.88 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 2.24–2.92 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 2.23–2.93 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 2.23–2.97 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 GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two GaO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two GaO6 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 1.99–2.04 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ga3+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom.