Materials Data on Ba3Mn4PtO12 by Materials Project

Abstract

Ba3Mn4PtO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.01 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 face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. Pt5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (1.98 Å) Pt–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two Mn+3.25+, and one Pt5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two Mn+3.25+, and one Pt5+ atom.