Materials Data on CaNdTiMnO6 by Materials Project

Abstract

CaNdTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.37–2.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaNdTiMn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Mn3+ atom to form distorted corner-sharing OCaNdTiMn tetrahedra.