Materials Data on Na2SiBSbO7 by Materials Project

Abstract

Na2BSiSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.67 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.46 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one B3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one B3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one Sb5+ atom.