Materials Data on CaCeMnO4 by Materials Project

Abstract

CaCeMnO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.75 Å. Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.76 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.17 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (1.94 Å) and two longer (2.30 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ce4+, and two Mn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Ca2+, two equivalent Ce4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OCa3Ce2Mn octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three equivalent Ce4+, and one Mn2+ atom.