Materials Data on Li2CrPHO5 by Materials Project
Li2CrPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.09–2.53 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Cr2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom.