Materials Data on BaBe2(PO4)2 by Materials Project

Abstract

BaBe2(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent BeO4 tetrahedra, and edges with six equivalent PO4 tetrahedra. All Ba–O bond lengths are 3.01 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.58 Å) and three longer (1.64 Å) Be–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.50 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 linear geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Be2+, and one P5+ atom.