DOI: 10.17188/1285400
title: Materials Data on La8Mn9O27 by Materials Project

description: La8Mn9O27 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.14 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.08 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. There are five inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. All Mn–O bond lengths are 1.97 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two equivalent Mn+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and two Mn+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.33+ atoms.