Materials Data on BaLi2Mg(PO4)2 by Materials Project

Abstract

Li2BaMgP2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 70°. There are three shorter (2.00 Å) and one longer (2.19 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent LiO4 tetrahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.87 Å) and six longer (2.96 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with four equivalent LiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, one Mg2+, and one P5+ atom.