Materials Data on NaBe4SbO7 by Materials Project

Abstract

NaBe4SbO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with twelve BeO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.29 Å) Na–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with six BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Be–O bond distances ranging from 1.59–1.74 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with six equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is three shorter (1.61 Å) and one longer (1.66 Å) Be–O bond length. Sb5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Be2+ atoms. In the second O2- site, O2- is bonded to one Na1+, two equivalent Be2+, and one Sb5+ atom to form ONaBe2Sb trigonal pyramids that share corners with two equivalent OBe4 tetrahedra, corners with two equivalent ONaBe2Sb trigonal pyramids, and edges with two equivalent ONaBe2Sb trigonal pyramids. In the third O2- site, O2- is bonded to four Be2+ atoms to form corner-sharing OBe4 tetrahedra.