Li2BaMgP2O8 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 70°. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Li(1)O4 tetrahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. Mg(1) is bonded to six equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), three equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Mg(1), and one P(1) atom.
Li2BaMgP2O8 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 70°. The Li(1)-O(1) bond length is 2.19 Å. All Li(1)-O(2) bond lengths are 2.00 Å. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Li(1)O4 tetrahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.96 Å. All Ba(1)-O(2) bond lengths are 2.87 Å. Mg(1) is bonded to six equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. All Mg(1)-O(2) bond lengths are 2.13 Å. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. The P(1)-O(1) bond length is 1.55 Å. All P(1)-O(2) bond lengths are 1.56 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), three equivalent Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Mg(1), and one P(1) atom.