Materials Data on Li3Cr4PH3O16 by Materials Project

Abstract

Li3Cr4PH3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one H1+ and three O2- atoms to form LiHO3 trigonal pyramids that share corners with three CrO4 tetrahedra. The Li–H bond length is 2.16 Å. All Li–O bond lengths are 1.95 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.85 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom.