Materials Data on NaSbCSO7 by Materials Project

Abstract

NaCSbSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.37 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.45 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom.