Materials Data on Na7In4P9O32 by Materials Project

Abstract

Na7(InP2O7)4PO4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.33 Å) and two longer (2.35 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.69 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.