Materials Data on La5Mn5O18 by Materials Project

Abstract

La5Mn5O18 crystallizes in the triclinic P1 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 2.46–3.04 Å. In the second 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 2.43–2.81 Å. In the third 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 2.45–3.04 Å. In the fourth 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 2.44–3.10 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 2.42–2.77 Å. There are five inequivalent Mn+4.20+ sites. In the first Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the second Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Mn–O bond distances ranging from 1.85–1.99 Å. In the fourth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. In the fifth Mn+4.20+ site, Mn+4.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Mn–O bond distances ranging from 1.85–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn+4.20+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+4.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+4.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mn+4.20+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Mn+4.20+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Mn+4.20+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+4.20+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and two Mn+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+4.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Mn+4.20+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Mn+4.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Mn+4.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+4.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+4.20+ atoms.