Materials Data on NaInAs2O7 by Materials Project

Abstract

NaInAs2O7 crystallizes in the monoclinic C2/c 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 2.37–2.67 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one In3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom.