Materials Data on Na2BSbSO7 by Materials Project

Abstract

Na2BSbSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.95 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. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.74 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 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 to two equivalent Na1+, one B3+, and one Sb3+ atom to form distorted edge-sharing ONa2BSb tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Sb3+ atom to form distorted edge-sharing ONa2BSb tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom.