Materials Data on LiCo2(PO3)5 by Materials Project

Abstract

LiCo2(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.25 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.21 Å. There are five 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 CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom.