Materials Data on Pr(NiO3)2 by Materials Project

Abstract

Pr(NiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. There are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ni–O bond distances ranging from 1.97–2.04 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ni–O bond distances ranging from 1.83–1.87 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+ and two Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Ni4+ atoms.