Materials Data on Ca4Mn3SbO12 by Materials Project

Abstract

Ca4Mn3SbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 2.32–2.82 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 2.34–2.79 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There is four shorter (1.98 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There is two shorter (1.96 Å) and four longer (1.97 Å) Mn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+3.67+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Mn+3.67+, and one Sb5+ atom to form distorted corner-sharing OCa2MnSb tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+3.67+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+ and two Mn+3.67+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.