Materials Data on CaLuMn2O6 by Materials Project

Abstract

CaLuMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.66 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.66 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Lu3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Lu3+, and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Lu3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Lu3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 tetrahedra. In the seventh O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 tetrahedra. In the eighth O2- site, O2- is bonded to one Ca2+, one Lu3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaLuMn2 tetrahedra.