Materials Data on PrMnGeO5 by Materials Project

Abstract

PrMnGeO5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.71 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–O bond distances ranging from 1.90–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–O bond distances ranging from 1.89–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Mn3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn3+, and one Ge4+ atom.