Materials Data on LiSb(PO3)5 by Materials Project

Abstract

LiSb(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiSb(PO3)5 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.23 Å. There are five inequivalent P+4.80+ sites. In the first P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the second P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the third P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the fourth P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P+4.80+ site, P+4.80+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P+4.80+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.80+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.80+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.80+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.80+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.80+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.80+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P+4.80+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P+4.80+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P+4.80+ atom.