Materials Data on BaMn8O16 by Materials Project

Abstract

BaMn8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.94 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms.