Materials Data on Na3Ti2P2O10F by Materials Project

Abstract

Na3Ti2P2O10F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.60 Å. The Na–F bond length is 2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. The Na–F bond length is 2.32 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. The Ti–F bond length is 2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. F1- is bonded in a distorted square pyramidal geometry to three Na1+ and two equivalent Ti4+ atoms.