Materials Data on Ca2Nd2MnNiO8 by Materials Project

Abstract

Ca2Nd2MnNiO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.08 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.74 Å. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ni–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Nd3+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+, one Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni4+ atoms to form a mixture of distorted edge and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.