DOI: 10.17188/1285398
title: Materials Data on La14Mn16O45 by Materials Project

description: La14Mn16O45 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.07 Å. In the third 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 2.42–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 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 2.50–2.70 Å. In the seventh 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 2.44–2.87 Å. In the eighth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the tenth 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 2.41–3.04 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.86 Å. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. In the thirteenth 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 2.42–2.91 Å. In the fourteenth 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 2.43–2.90 Å. There are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the sixth Mn3+ site, Mn3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–O bond distances ranging from 1.89–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 2.03–2.05 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–33°. There are a spread of Mn–O bond distances ranging from 1.87–2.26 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 2.02–2.05 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 2.01–2.05 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted square pyramidal geometry to three La3+ and two Mn3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Mn3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Mn3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn3+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn3+ atoms. In the forty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn3+ atoms.