Materials Data on La9Ni6O19 by Materials Project

Abstract

La9Ni6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.58–2.66 Å. In the second La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–3.05 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 2.32–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.01 Å. There are three inequivalent Ni+1.83+ sites. In the first Ni+1.83+ site, Ni+1.83+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ni–O bond distances ranging from 1.91–2.49 Å. In the second Ni+1.83+ site, Ni+1.83+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with four NiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.97–2.09 Å. In the third Ni+1.83+ site, Ni+1.83+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ni–O bond distances ranging from 1.93–2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+1.83+ atom. In the second O2- site, O2- is bonded to four La3+ and two Ni+1.83+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four La3+ and two Ni+1.83+ atoms to form a mixture of distorted face, edge, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+1.83+ atoms. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Ni+1.83+ atoms to form a mixture of distorted face and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+1.83+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to five La3+ and one Ni+1.83+ atom.