Materials Data on La5MnOs3O16 by Materials Project

Abstract

La5Os3MnO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.70 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.57 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.67 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mn–O bond distances ranging from 2.15–2.18 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share a cornercorner with one MnO6 octahedra and an edgeedge with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Os–O bond distances ranging from 1.97–2.01 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There is two shorter (1.96 Å) and four longer (2.00 Å) Os–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Os5+ atom to form corner-sharing OLa3Os tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Mn2+, and one Os5+ atom to form distorted corner-sharing OLa2MnOs tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Os5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Os5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Mn2+, and one Os5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mn2+, and one Os5+ atom.