Materials Data on SrSm3Mn4O12 by Materials Project

Abstract

SrSm3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.66 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.73 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Sm3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Sm3+, and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Sm3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Sm3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Sm3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Sm3+, and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded to two Sm3+ and two Mn+3.25+ atoms to form distorted corner-sharing OSm2Mn2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sm3+ and two Mn+3.25+ atoms to form distorted corner-sharing OSm2Mn2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Mn+3.25+ atoms.