Materials Data on NaSbAsCO7 by Materials Project

Abstract

NaCSbAsO7 crystallizes in the monoclinic P2_1 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 2.22–2.98 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.09–2.20 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. 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 C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sb5+, and one As5+ atom.