Materials Data on Sr2La6Mn7CuO24 by Materials Project

Abstract

Sr2La6Mn7CuO24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.15 Å. There are six inequivalent La3+ sites. In the first 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 2.41–2.83 Å. In the second 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 2.41–2.80 Å. In the third 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 2.39–2.81 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 2.44–2.86 Å. In the fifth 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 2.44–2.86 Å. In the sixth 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 2.40–2.80 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are two shorter (2.04 Å) and four longer (2.06 Å) Cu–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.43+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.43+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.43+ atoms.