Materials Data on Ca3La5Mn6(CuO12)2 by Materials Project

Abstract

Ca3La5Mn6(CuO12)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.03 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. There are five inequivalent La3+ sites. In the first 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 2.40–2.96 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 2.41–2.95 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 2.41–2.94 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 2.41–2.95 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 2.42–2.94 Å. There are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ 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 20–26°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.83+ site, Mn+3.83+ 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 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourth Mn+3.83+ site, Mn+3.83+ 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 20–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the sixth Mn+3.83+ site, Mn+3.83+ 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 21–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are four shorter (1.96 Å) and two longer (2.15 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.96–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.83+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one La3+, and two Mn+3.83+ atoms.