Materials Data on Ba2La2Ni(WO6)2 by Materials Project

Abstract

Ba2La2Ni(WO6)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.19 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.86 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent NiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.89 Å) and three longer (2.01 Å) W–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, one W6+, and one Ni2+ atom.