Materials Data on NaPr3Mn4O12 by Materials Project

Abstract

NaPr3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. There are three 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 2.41–2.77 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 2.41–2.74 Å. In the third 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 2.42–2.62 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Pr3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.50+ atoms.