Materials Data on LiSbP2O7 by Materials Project

Abstract

LiSbP2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.63 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.09–2.60 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one SbO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one SbO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent SbO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent SbO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom.