Materials Data on Li3ZnPCO7 by Materials Project

Abstract

Li3ZnCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.99–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.97 Å) and one longer (2.02 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.14 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Zn2+, and one C4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form distorted corner-sharing OLi2ZnP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi3P tetrahedra and corners with two equivalent OLi2ZnP trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.