Materials Data on CaTb2Mn3O9 by Materials Project

Abstract

CaTb2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma 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 2.33–2.74 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.69 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Tb4+, and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two equivalent Mn+2.67+ atoms to form distorted corner-sharing OTb2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tb4+, and two equivalent Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb4+, and two Mn+2.67+ atoms.