Materials Data on Ca2Pr2MnNiO8 by Materials Project

Abstract

Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.83 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Mn2+ atom.