DOI: 10.17188/1309993
title: Materials Data on La16Mn15O48 by Materials Project

description: La16Mn15O48 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.03 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.02 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.06 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.98 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.04 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. There are eleven inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Mn–O bond distances ranging from 2.00–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are two shorter (1.99 Å) and four longer (2.01 Å) Mn–O bond lengths. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the sixth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the seventh Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. In the eighth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 2.00–2.06 Å. In the ninth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the tenth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are two shorter (2.01 Å) and four longer (2.02 Å) Mn–O bond lengths. In the eleventh Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is two shorter (1.88 Å) and four longer (2.02 Å) Mn–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mn+3.20+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mn+3.20+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Mn+3.20+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.20+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.20+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.20+ atoms.