Materials Data on BaLaMnInO6 by Materials Project

Abstract

BaLaMnInO6 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, and faces with six equivalent MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.63 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent InO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of In–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one La3+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one La3+, one Mn4+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one La3+, and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLa2In2 tetrahedra.