Materials Data on CaNd2Ti2Mn2O12 by Materials Project

Abstract

CaNd2Ti2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 2.37–2.56 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 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 2.38–2.68 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Ti4+, and one Mn4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Ti4+, and one Mn4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Ti4+, and one Mn4+ atom.