DOE OSTI2020
Bi3SbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.10 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.59 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms.