DOE OSTI2020
PrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.85 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded to three Pr3+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OPr3Bi tetrahedra. In the eighth O2- site, O2- is bonded to three Pr3+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OPr3Bi tetrahedra.