Materials Data on BaLa3Mn4O10 by Materials Project

Abstract

BaLa3Mn4O10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.10 Å. There are three inequivalent La3+ sites. In the first 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 2.33–3.07 Å. In the second 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 2.30–2.68 Å. In the third 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 2.30–2.92 Å. There are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mn–O bond distances ranging from 2.08–2.31 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.42 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Mn–O bond distances ranging from 2.01–2.17 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one La3+, and two Mn+2.25+ atoms to form distorted OBaLaMn2 tetrahedra that share corners with two equivalent OBaLa3Mn2 octahedra and corners with two equivalent OLa2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. In the sixth O2- site, O2- is bonded to two La3+ and two Mn+2.25+ atoms to form OLa2Mn2 tetrahedra that share corners with two equivalent OBaLa3Mn2 octahedra and corners with two equivalent OBaLaMn2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Mn+2.25+ atoms. In the eighth O2- site, O2- is bonded to one Ba2+, three La3+, and two Mn+2.25+ atoms to form distorted corner-sharing OBaLa3Mn2 octahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Mn+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Mn+2.25+ atoms.