Materials Data on CaNd3Mn4O12 by Materials Project

Abstract

CaNd3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Mn–O bond distances ranging from 1.98–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaNdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Nd3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaNdMn2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.25+ atoms.