DOI: 10.17188/1672998
title: Materials Data on LiCo(PO3)5 by Materials Project

description: (LiCoP5O14)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one LiCoP5O14 framework. In the LiCoP5O14 framework, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids and corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.10 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 a cornercorner with one PO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.50–1.80 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.74 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ 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 linear geometry to one Li1+ and one P5+ atom. 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 distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.