Materials Data on Li3BePCO7 by Materials Project

Li3BeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BeO5 trigonal bipyramids and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.66 Å. Be2+ is bonded to five O2- atoms to form distorted BeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.94 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO5 trigonal bipyramids and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted corner-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Be2+, and one C4+ atom to form distorted corner-sharing OLi2BeC tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Be2+, and one P5+ atom.